5-(Chlorosulphonyl)-2-fluorobenzoic acid

C₇H₄ClFO₄SCAS 37098-75-2238.61 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₇H₄ClFO₄S
Molar mass: 238.61 g/mol
Exact mass: 237.9503 Da
logP: 1.45Crippen 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 3 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

37098-75-2

SMILES

C1=CC(=C(C=C1S(=O)(=O)Cl)C(=O)O)F

InChIKey

CISMZCVQNVNWJW-UHFFFAOYSA-N

InChI

InChI=1S/C7H4ClFO4S/c8-14(12,13)4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)

Weigh it out

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

Names and synonyms

1 names

2-Fluoro-5-chlorosulfonylbenzoic acid

Work with 5-(Chlorosulphonyl)-2-fluorobenzoic 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

5-(Chlorosulfonyl)-2-hydroxybenzoic acid17243-13-967 % similar 3,4-Difluorobenzenesulfonyl chloride145758-05-058 % similar 4-Chloro-5-(chlorosulfonyl)-2-fluorobenzoic acid56447-54-258 % similar 5-Chloro-2-fluorobenzoic acid394-30-956 % similar 4-(Chlorosulfonyl)benzoic acid10130-89-955 % similar 2,5-Difluorobenzoic acid2991-28-855 % similar 2-Fluoro-5-hydroxybenzoic acid51446-30-154 % similar 3-Chloro-4-fluorobenzenesulphonyl chloride91170-93-354 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook