3-(4-chloro-3-nitrobenzenesulfonamido)benzoic acid

• ChemBase ID: 233287
• Molecular Formular: C13H9ClN2O6S
• Molecular Mass: 356.73836
• Monoisotopic Mass: 355.9869847
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Cl)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C13H9ClN2O6S/c14-11-5-4-10(7-12(11)16(19)20)23(21,22)15-9-3-1-2-8(6-9)13(17)18/h1-7,15H,(H,17,18)
• InChIKey: DNIHQSASMWKORP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-3-nitrobenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 3-(4-chloro-3-nitrobenzenesulfonamido)benzoic acid
• Synonyms: 3-{[(4-chloro-3-nitrophenyl)sulfonyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD04638744
• PubChem SID: 164289197
• PubChem CID: 3376027

CALCULATED PROPERTIES

• Acid pKa: 3.9657962
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.117553
• LogD (pH = 7.4): -0.68344253
• Log P: 2.6625228
• Molar Refractivity: 82.2759 cm^3
• Polarizability: 31.535679 Å^3
• Polar Surface Area: 129.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.36

Product Information

• Purity: 95%