4-Chloro-3-(chlorosulfonyl)-5-nitrobenzoic acid

C₇H₃Cl₂NO₆SCAS 22892-95-1300.06 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Nitro

Properties

Molecular formula: C₇H₃Cl₂NO₆S
Molar mass: 300.06 g/mol
Exact mass: 298.9058 Da
Melting point: 193–194 °C (decomposes)
logP: 1.87Crippen estimate
Polar surface area: 114.6 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 3

Identifiers

CAS number

22892-95-1

SMILES

O=C(O)c1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)Cl)c1

InChIKey

AFRAGFLBINOHDV-UHFFFAOYSA-N

InChI

InChI=1S/C7H3Cl2NO6S/c8-6-4(10(13)14)1-3(7(11)12)2-5(6)17(9,15)16/h1-2H,(H,11,12)

Weigh it out

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

Names and synonyms

1 names

Benzoic acid, 4-chloro-3-(chlorosulfonyl)-5-nitro-

Work with 4-Chloro-3-(chlorosulfonyl)-5-nitrobenzoic 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

3-(Aminosulfonyl)-4-chloro-5-nitrobenzoic acid22892-96-272 % similar 4-Chloro-3,5-dinitrobenzoic acid118-97-871 % similar 4-Chloro-3-nitrobenzoic acid96-99-153 % similar 4-Methyl-3,5-dinitrobenzoic acid16533-71-452 % similar 2-Chloro-3,5-dinitrobenzoic acid2497-91-851 % similar 2,4-Dichloro-3,5-dinitrobenzoic acid52729-03-051 % similar 2,5-Dichloro-3-nitrobenzoic acid88-86-851 % similar 4-Chloro-3-(chlorosulfonyl)benzoic acid2494-79-350 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook