2-Chloro-4-(methylsulfonyl)benzoic acid

C₈H₇ClO₄SCAS 53250-83-2234.65 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Sulfone

Properties

Molecular formula: C₈H₇ClO₄S
Molar mass: 234.65 g/mol
Exact mass: 233.9754 Da
Melting point: 193–195 °C
logP: 1.44Crippen estimate
Polar surface area: 71.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Identifiers

CAS number

53250-83-2

SMILES

CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1

InChIKey

CTTWSFIIFMWHLQ-UHFFFAOYSA-N

InChI

InChI=1S/C8H7ClO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)

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Names and synonyms

1 names

Benzoic acid, 2-chloro-4-(methylsulfonyl)-

Work with 2-Chloro-4-(methylsulfonyl)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

2-Methoxy-5-(methylsulfonyl)benzoic acid50390-76-660 % similar 4-(Methylsulfonyl)-2-nitrobenzoic acid110964-79-959 % similar 4-(Methylsulfonyl)benzoic acid4052-30-657 % similar 2,4-Dichlorobenzoic acid50-84-057 % similar 2-Chloro-4-hydroxybenzoic acid56363-84-955 % similar 2-Chloro-4-(methylsulfonyl)benzenamine13244-35-454 % similar 2-Chloro-4-fluorobenzoic acid2252-51-954 % similar 4-Amino-2-chlorobenzoic acid2457-76-354 % similar

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

Same formula

Methyl o-(chlorosulfonyl)benzoate26638-43-7 Methyl benzoate-3-sulfonyl chloride63555-50-0

Elsewhere

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