4-(3-Methylsulfonylaminophenyl)-2-nitrobenzoic acid

HCID 53228551

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Basic information

CAS: 1261917-56-9
Standard SMILES: CS(=O)(=O)Nc1cccc(-c2ccc(C(=O)O)c([N+](=O)[O-])c2)c1
InChIKey: GMUQIWROFKDJRG-UHFFFAOYSA-N
Molecular formula: C14H12N2O6S
Average molar mass: 336.32 g/mol
Monoisotopic mass: 336.04160728

Names & identifiers

Preferred name: 4-(3-Methylsulfonylaminophenyl)-2-nitrobenzoic acid
IUPAC: 4-[3-(methanesulfonamido)phenyl]-2-nitrobenzoic acid

Names & synonyms

1261917-56-9MFCD183227324-(3-METHYLSULFONYLAMINOPHENYL)-2-NITROBENZOIC ACIDDTXSID406920844-[3-(methanesulfonamido)phenyl]-2-nitrobenzoic acid4-[3-(methanesulfonamido)phenyl]-2-nitro-benzoic acid4-(3-Methylsulfonylaminophenyl)-2-nitrobenzoic acid, 95%3'-(Methanesulfonamido)-3-nitro[1,1'-biphenyl]-4-carboxylic acid3'-[(Methanesulfonyl)amino]-3-nitro[1,1'-biphenyl]-4-carboxylic acid

Database identifiers

CAS: 1261917-56-9
PubChem CID: 53228551
DTXSID: DTXSID40692084

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 138 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 4
Heavy atoms: 23
Formal charge: 0
Complexity: 553

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