4-(3-nitrobenzenesulfonamido)benzoic acid

• ChemBase ID: 228442
• Molecular Formular: C13H10N2O6S
• Molecular Mass: 322.2933
• Monoisotopic Mass: 322.02595705
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)S(=O)(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H10N2O6S/c16-13(17)9-4-6-10(7-5-9)14-22(20,21)12-3-1-2-11(8-12)15(18)19/h1-8,14H,(H,16,17)
• InChIKey: CXOGYGMKNVZTHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-nitrobenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 4-(3-nitrobenzenesulfonamido)benzoic acid
• Synonyms: 4-(3-Nitro-benzenesulfonylamino)-benzoic acid

Database IDs

• CAS Number: 59923-19-2
• MDL Number: MFCD00625666
• PubChem SID: 164284352
• PubChem CID: 3091374

CALCULATED PROPERTIES

• Acid pKa: 4.489288
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0068898
• LogD (pH = 7.4): -0.8865316
• Log P: 2.058478
• Molar Refractivity: 77.4711 cm^3
• Polarizability: 29.539833 Å^3
• Polar Surface Area: 129.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C
• Hydrophobicity(logP): 2.792

Product Information

• Purity: 95%