3-(Aminosulfonyl)-4-chloro-5-nitrobenzoic acid

C7H5ClN2O6SCAS 22892-96-2280.63 g/mol

Open in Covalent MOL file
NH2SOOOOHN+OO−Cl
Aryl halideCarboxylic acidNitroSulfonamide

Properties

Molecular formula
C7H5ClN2O6S
Molar mass
280.63 g/mol
Exact mass
279.9557 Da
Melting point
235–236.5 °C (decomposes)
logP
0.59Crippen estimate
Polar surface area
140.6 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
22892-96-2
SMILES
NS(=O)(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1Cl
InChIKey
ACYLUAGCBGTEJF-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClN2O6S/c8-6-4(10(13)14)1-3(7(11)12)2-5(6)17(9,15)16/h1-2H,(H,11,12)(H2,9,15,16)

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Names and synonyms

9 names
  • Benzoic acid, 3-(aminosulfonyl)-4-chloro-5-nitro-
  • Benzoic acid, 4-chloro-3-nitro-5-sulfamoyl-
  • 4-Chloro-3-nitro-5-sulfamoylbenzoate acid
  • 4-Chloro-3-nitro-5-sulfamoylbenzoic acid
  • 4-Chloro-3-nitro-5-sulfamylbenzoic acid
  • 5-Aminosulfonyl-4-chloro-3-nitrobenzoic acid
  • 4-Chloro-3-nitro-5-sulfonamido-benzoic acid
  • 2-Chloro-3-nitro-5-carboxy-benzenesulphonamide
  • 4-Chloro-3-nitro-5-sulphamoylbenzoic acid

Work with 3-(Aminosulfonyl)-4-chloro-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

4-Chloro-3-(chlorosulfonyl)-5-nitrobenzoic acid22892-95-172 % similar 4-Chloro-3,5-dinitrobenzoic acid118-97-869 % similar 4-Chloro-3-nitrobenzoic acid96-99-152 % similar 4-Methyl-3,5-dinitrobenzoic acid16533-71-451 % similar 4-Chloro-3-sulfamoylbenzoic acid1205-30-751 % similar 2-Chloro-3,5-dinitrobenzoic acid2497-91-850 % similar 2,4-Dichloro-3,5-dinitrobenzoic acid52729-03-050 % similar 2,5-Dichloro-3-nitrobenzoic acid88-86-850 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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