PHENYLSULFONYLACETIC ACID ETHYL ESTER(7605-30-3) 13C NMR
Product NamePHENYLSULFONYLACETIC ACID ETHYL ESTER
CAS7605-30-3
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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MassMS-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
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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
KBr disc
nujol mull
