4-(CHLOROSULFONYL)BENZOIC ACID(10130-89-9) MS
Product Name4-(CHLOROSULFONYL)BENZOIC ACID
CAS10130-89-9
Molecular FormulaC7H5ClO4S
Molecular Weight220.63
InChIInChI=1S/C7H5ClO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChIKey PTCSSXYPZOFISK-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C(S(Cl)(=O)=O)C=C1
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MassMS-NW-7908 p-(chlorosulfonyl)benzoic acid C7H5ClO4S (Mass of molecular ion: 220)
Source Temperature: 110 °C Sample Temperature: 100 °C Direct, 75 eV
18.0 2.3 27.0 1.7 28.0 2.4 36.0 3.0 37.0 1.8 38.0 4.0 39.0 10.9 45.0 4.0 48.0 1.4 49.0 1.1 50.0 20.9 51.0 11.2 52.0 1.9 53.0 2.9 62.0 1.3 63.0 3.0 64.0 2.6 65.0 60.1 66.0 3.8 69.0 1.6 73.0 1.7 74.0 8.1 75.0 13.3 76.0 17.1 77.0 3.8 81.0 1.2 92.0 1.3 93.0 8.0 103.0 5.1 104.0 6.2 105.0 2.9 111.0 2.4 113.0 1.1 120.0 1.2 121.0 90.9 122.0 9.2 139.0 5.0 141.0 1.9 156.0 2.5 169.0 1.1 185.0 100.0 186.0 9.2 187.0 5.8 203.0 1.6 219.0 23.5 220.0 2.2 221.0 8.6
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H5 Cl O4 S 0.029 g : 0.5 ml DMSO-d6 p-(chlorosulfonyl)benzoic acid 
Assign. Shift(ppm)
A 13.6 B 7.952 C 7.750
Hz ppm Int.5464.33 13.673 24 5443.39 13.621 187 5442.75 13.619 187 5441.46 13.616 184 5420.95 13.565 24 3185.39 7.971 56 3183.68 7.967 142 3181.97 7.962 717 3181.54 7.961 669 3180.26 7.958 389 3177.27 7.951 102 3175.35 7.946 292 3173.42 7.941 1000 3115.09 7.795 23 3106.54 7.774 28 3102.48 7.763 169 3100.98 7.760 877 3099.27 7.755 424 3094.36 7.743 268 3092.44 7.738 818
in DMSO-d6
KBr disc
nujol mull
