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Chemical Structure| 4025-64-3 Chemical Structure| 4025-64-3
Chemical Structure| 4025-64-3

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CAS No.: 4025-64-3

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Product Details of [ 4025-64-3 ]

CAS No. :4025-64-3
Formula : C7H5ClO4S
M.W : 220.63
SMILES Code : C1=C(C=C(C=C1)[S](=O)(=O)Cl)C(O)=O
MDL No. :MFCD00024877
InChI Key :LMRKXSDOAFUINK-UHFFFAOYSA-N
Pubchem ID :77641

Safety of [ 4025-64-3 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H314
Precautionary Statements:P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310
Class:8
UN#:3261
Packing Group:Ⅱ

Calculated chemistry of [ 4025-64-3 ] Show Less

Physicochemical Properties

Num. heavy atoms 13
Num. arom. heavy atoms 6
Fraction Csp3 0.0
Num. rotatable bonds 2
Num. H-bond acceptors 4.0
Num. H-bond donors 1.0
Molar Refractivity 46.48
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

79.82 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.06
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.27
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

2.39
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

1.11
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

0.74
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.31

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.22
Solubility 1.34 mg/ml ; 0.00606 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-2.55
Solubility 0.629 mg/ml ; 0.00285 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-2.32
Solubility 1.06 mg/ml ; 0.00479 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.74 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 0.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.56

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.82

Application In Synthesis of [ 4025-64-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 4025-64-3 ]

[ 4025-64-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 4025-64-3 ]
  • [ 63914-81-8 ]
  • 3-sulfobenzoic acid sodium salt [ No CAS ]
YieldReaction ConditionsOperation in experiment
94.3% With sodium hydroxide; In 5,5-dimethyl-1,3-cyclohexadiene; water; EXAMPLE 4 Preparation of sodium 3-sulfobenzoate 565.0 g of 3-(chlorosulfonyl)benzoic acid containing 32.9% water (corresponding to 379.1 g (1.72 mol) of 100% chlorosulfonylbenzoic acid) are admixed with 182 g of water and 1170 g of xylene and heated in a water separator. A total of 340 ml of water are distilled off azeotropically with xylene. After cooling the reaction mixture to 25 C. 210 g (1.73 mol) of 33% strength sodium hydroxide solution are added dropwise over 30 minutes. Subsequently another 170 ml of water are expelled. After cooling, the precipitated product is filtered off with suction. After drying at 100 C./100 torr (13.16 kPa) 370.2 g of sodium 3-sulfobenzoate are obtained, the purity determined by titration being 98.3%; this corresponds to a yield of 94.3%.
93.3% With sodium hydroxide; In water; chlorobenzene; EXAMPLE 5 Preparation of sodium 3-sulfobenzoate 273.6 g of 3-(chlorosulfonyl)benzoic acid containing 28.6% water (corresponding to 195.3 g (0.89 mol) of 100% chlorosulfonylbenzoic acid) are admixed with 50 g of water and 500 g of chlorobenzene and heated in a water separator. A total of 106 ml of water are expelled. After cooling the reaction mixture to 100 C., 108 g (0.89 mol) of 33% strength sodium hydroxide solution are added dropwise over 30 minutes. Subsequently a further 90 ml of water are expelled. After cooling, the precipitated product is filtered off with suction. After drying at 100 C./100 torr (13.16 kPa) 190.4 g of sodium 3-sulfobenzoate are obtained, the purity determined by titration being 97.3%; this corresponds to a yield of 93.3%.
  • 2
  • [ 4025-64-3 ]
  • [ 63914-81-8 ]
  • [ 121-53-9 ]
YieldReaction ConditionsOperation in experiment
95.6% In 5,5-dimethyl-1,3-cyclohexadiene; water; EXAMPLE 1 Preparation of 3-sulfobenzoic acid 300 g of 3-(chlorosulfonyl)benzoic acid containing 38.8% water (corresponding to 183.6 g (0.83 mol) of 100% chlorosulfonylbenzoic acid) are admixed with 150 g of water and heated at 100 C. for 1 hour. Then 600 g of xylene are added dropwise over 1 hour and a total of 260 ml of water are azeotropically distilled off with xylene. The reaction mixture is cooled and the precipitate is filtered off with suction. After drying at 100 C./100 torr (13.16 kPa) 164.7 g of 3-sulfobenzoic acid are obtained, the purity determined by titration being 97.7%; this corresponds to a yield of 95.6%.
95.4% In water; toluene; EXAMPLE 2 Preparation of 3-sulfobenzoic acid 300 g of 3-(chlorosulfonyl)benzoic acid containing 38.8% of water (corresponding to 183.6 g (0.83 mol) of 100% chlorosulfonylbenzoic acid) are admixed with 100 g of water and heated to 100 C. for 1 hour. Then 500 g of toluene are added dropwise over 1 hour and a total of 164 ml of water distilled off azeotropically with toluene. The reaction mixture is cooled and the precipitated product filtered off with suction. After drying at 100 C./100 torr (13.16 kPa) 163.5 g of 3-sulfobenzoic acid are obtained, the purity determined by titration being 98.2%; this corresponds to a yield of 95.4%.
95.6% In 5,5-dimethyl-1,3-cyclohexadiene; water; EXAMPLE 3 Preparation of 3-sulfobenzoic acid 250 g of 3-(chlorosulfonyl)benzoic acid containing 35.9% of water (corresponding to 160.2 g (0.73 mol) of 100% chlorosulfonylbenzoic acid) are admixed with 86 g of water and 500 g of xylene and heated in a water separator. A total of 171 ml of water are expelled. The reaction mixture is cooled and the precipitated product filtered off with suction. After drying at 100 C./100 torr (13.16 kPa) 144.3 g of 3-sulfobenzoic acid are obtained, the purity determined by titration being 97.5%; this corresponds to a yield of 95.6%.
  • 3
  • [ 4025-64-3 ]
  • [ 111628-39-8 ]
  • 3-(4-benzoxazol-2-yl-piperazin-1-sulfonyl)benzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% With triethylamine; In tetrahydrofuran; dichloromethane; at 0 - 20℃; General procedure: 2-(Piperazin-1-yl)benzazolylderivatives 5a-d (1 equivalent) and triethylamine (1.5 equivalents) were dissolved in25 mL dry CH2Cl2 and cooled to 0C in an ice salt bath. Then the required 3 or 4-Chloro-sulfonylbenzoicacid (1.1 equivalents) dissolved in 15 mL dry THF was added dropwise. After theaddition, the reaction mixture was stirred at 0C for a further 1 h and then allowed to warm toroom temperature and the course of the reaction followed by TLC (CH2Cl2/MeOH/konz. NH3:898/100/2). After indicating the end of the reaction, the mixture was evaporated to dryness, the residue was dissolved in dist. water and made slightly acidic (pH 6) with glacial acetic acid andstirred for about 30 mins. The solid formed was filtered by suction, washed with water andthen with petrol ether. The product was recrystallized from the appropriate solvent; the precipitateformed was filtered under suction and dried at 60C under high vacuum.
 

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