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

• ChemBase ID: 228526
• Molecular Formular: C13H10N2O7S
• Molecular Mass: 338.2927
• Monoisotopic Mass: 338.02087167
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)O)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1O)S(=O)(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H10N2O7S/c16-12-6-5-10(7-11(12)15(19)20)23(21,22)14-9-3-1-8(2-4-9)13(17)18/h1-7,14,16H,(H,17,18)
• InChIKey: VOLLDYMCMBIPCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02706752
• PubChem SID: 164284436
• PubChem CID: 3695893

CALCULATED PROPERTIES

• Acid pKa: 4.4215884
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.27649224
• LogD (pH = 7.4): -2.8233287
• Log P: 1.7549129
• Molar Refractivity: 79.452 cm^3
• Polarizability: 30.218204 Å^3
• Polar Surface Area: 149.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.446

Product Information

• Purity: 95%