7605-30-3

PHENYLSULFONYLACETIC ACID ETHYL ESTER(7605-30-3) MS

Product NamePHENYLSULFONYLACETIC ACID ETHYL ESTER

CAS 7605-30-3

Molecular FormulaC10H12O4S

Molecular Weight228.26

InChIInChI=1S/C10H12O4S/c1-2-14-10(11)8-15(12,13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChIKey NJBWORPRIRNTLH-UHFFFAOYSA-N

SmilesC(OCC)(=O)CS(C1=CC=CC=C1)(=O)=O

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PHENYLSULFONYLACETIC ACID ETHYL ESTER(7605-30-3) MS
Mass

MS-IW-9347          
ethyl (phenylsulfonyl)acetate
C10H12O4S           (Mass of molecular ion:    228)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      18.0       2.5
      27.0       4.3
      28.0       3.8
      29.0       9.0
      31.0       3.8
      39.0       2.5
      42.0       5.4
      43.0       4.2
      44.0       2.8
      45.0       3.6
      50.0       5.3
      51.0      20.2
      52.0       1.4
      59.0       1.7
      63.0       1.0
      65.0       3.2
      66.0       2.5
      74.0       1.4
      75.0       1.4
      76.0       1.9
      77.0     100.0
      78.0      11.4
      90.0       2.0
      91.0      30.4
      92.0       5.2
      93.0       1.2
      94.0      11.4
      95.0       1.1
      97.0       1.8
     105.0       2.2
     109.0       1.2
     110.0       3.6
     118.0       1.4
     125.0       3.2
     135.0       1.0
     136.0       2.0
     141.0      37.5
     142.0       4.8
     143.0       2.2
     158.0       1.4
     164.0      11.7
     165.0       1.3
     182.0       1.4
     183.0       5.5

400 MHz in CDCl3

PHENYLSULFONYLACETIC ACID ETHYL ESTER(7605-30-3) MS

¹H NMR	399.65 MHz
C₁₀ H₁₂ O₄ S	0.040 g : 0.5 ml CDCl₃
ethyl (phenylsulfonyl)acetate

    Assign.     Shift(ppm)

      A             7.961
      B             7.699
      C             7.598
      D             4.142
      E             4.131
      F             1.185

     Hz     ppm     Int.

   3187.99   7.977     33
   3186.04   7.973    176
   3184.81   7.969    194
   3183.96   7.967     93
   3183.47   7.966     88
   3179.69   7.957     65
   3177.61   7.951    235
   3176.27   7.948    196
   3087.04   7.725     30
   3085.82   7.722     55
   3084.59   7.719     32
   3080.32   7.708     40
   3078.37   7.703    118
   3076.54   7.699     43
   3072.14   7.688     59
   3070.92   7.685    103
   3069.58   7.681     52
   3044.56   7.619     41
   3043.21   7.615    141
   3042.72   7.614    162
   3041.14   7.610     75
   3036.13   7.597    126
   3034.79   7.594    215
   3033.45   7.591     65
   3029.05   7.580     46
   3027.34   7.575     97
   3026.61   7.574     69
   1665.77   4.169    128
   1658.57   4.151    377
   1651.25   4.132   1000
   1644.29   4.115    131
    480.83   1.204    392
    473.63   1.186    755
    466.43   1.168    385

in CDCl3