CAS Registry Number: 63555-50-0

Name:

Benzoic acid, 3-​(chlorosulfonyl)​-​, methyl ester
3-​(Methoxycarbonyl)​benzenesulfonyl chloride; Methyl 3-​(chlorosulfonyl)​benzoate; Methyl benzoate-​3-​sulfonyl chloride 

Chemical Formula: C8H7ClO4S
Exact Mass: 233.98
Molecular Weight: 234.66
m/z: 233.98 (100.0%), 235.97 (36.5%), 234.98 (8.9%), 236.98 (2.9%), 237.97 (1.5%), 235.98 (1.2%)
Elemental Analysis: C, 40.95; H, 3.01; Cl, 15.11; O, 27.27; S, 13.66

InChI: InChI=1S/C8H7ClO4S/c1-13-8(10)6-3-2-4-7(5-6)14(9,11)12/h2-5H,1H3
InChIKey: SQIBNKUEUWGZBH-UHFFFAOYSA-N
Canonical SMILES : COC(=O)C1=CC(=CC=C1)S(=O)(=O)Cl

Specification

98%

PCT Int. Appl. (2014), WO 2014028968 A1 20140227.

PCT Int. Appl. (2014), WO 2014025651 A1 20140213.