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

• ChemBase ID: 231956
• Molecular Formular: C14H12N2O6S
• Molecular Mass: 336.31988
• Monoisotopic Mass: 336.04160711
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)C)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C)S(=O)(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H12N2O6S/c1-9-2-7-12(8-13(9)16(19)20)23(21,22)15-11-5-3-10(4-6-11)14(17)18/h2-8,15H,1H3,(H,17,18)
• InChIKey: KHUKDESFCVFPAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00823316
• PubChem SID: 164287866
• PubChem CID: 3772457

CALCULATED PROPERTIES

• Acid pKa: 4.4895163
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5211742
• LogD (pH = 7.4): -0.3331923
• Log P: 2.5718997
• Molar Refractivity: 82.5123 cm^3
• Polarizability: 31.290571 Å^3
• Polar Surface Area: 129.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.211

Product Information

• Purity: 95%