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

• ChemBase ID: 228444
• Molecular Formular: C13H9ClN2O6S
• Molecular Mass: 356.73836
• Monoisotopic Mass: 355.9869847
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Cl)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H9ClN2O6S/c14-11-6-5-10(7-12(11)16(19)20)23(21,22)15-9-3-1-8(2-4-9)13(17)18/h1-7,15H,(H,17,18)
• InChIKey: SGVHZRTUPPWCED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-3-nitrobenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 4-(4-chloro-3-nitrobenzenesulfonamido)benzoic acid
• Synonyms: 4-(4-Chloro-3-nitro-benzenesulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD02708214
• PubChem SID: 164284354
• PubChem CID: 3828562

CALCULATED PROPERTIES

• Acid pKa: 4.489355
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6111945
• LogD (pH = 7.4): -0.2710635
• Log P: 2.6625228
• Molar Refractivity: 82.2759 cm^3
• Polarizability: 31.535234 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%