4-(Chlorosulfonyl)benzoic acid

C₇H₅ClO₄SCAS 10130-89-9220.62 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₇H₅ClO₄S
Molar mass: 220.62 g/mol
Exact mass: 219.9597 Da
Melting point: 235 °C (decomposes)
logP: 1.31Crippen estimate
Polar surface area: 71.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number

10130-89-9

SMILES

O=C(O)c1ccc(S(=O)(=O)Cl)cc1

InChIKey

PTCSSXYPZOFISK-UHFFFAOYSA-N

InChI

InChI=1S/C7H5ClO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names

Benzoic acid, 4-(chlorosulfonyl)-
Benzoic acid, p-(chlorosulfonyl)-
p-Carboxybenzenesulfonyl chloride
p-(Chlorosulfonyl)benzoic acid
4-Carboxybenzenesulfonyl chloride
4-Carboxyphenylsulfonyl chloride
NSC 191087

Work with 4-(Chlorosulfonyl)benzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Terephthalic acid100-21-058 % similar 4-Carboxybenzenesulfonamide138-41-058 % similar 4-Acetylbenzenesulfonyl chloride1788-10-958 % similar 4-(Methylsulfonyl)benzoic acid4052-30-658 % similar Halazone80-13-757 % similar 4-Chloro-3-(chlorosulfonyl)benzoic acid2494-79-357 % similar [1,1′-Biphenyl]-4,4′-disulfonyl dichloride3406-84-652 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-252 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-(Chlorosulfonyl)benzoic acid4025-64-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook