4-(4-methoxybenzenesulfonamido)benzoic acid

• ChemBase ID: 800379
• Molecular Formular: C14H13NO5S
• Molecular Mass: 307.32172
• Monoisotopic Mass: 307.05144352
• SMILES: c1(C(=O)O)ccc(cc1)NS(=O)(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H13NO5S/c1-20-12-6-8-13(9-7-12)21(18,19)15-11-4-2-10(3-5-11)14(16)17/h2-9,15H,1H3,(H,16,17)
• InChIKey: MSMKGVOKGQWPCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxybenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 4-(4-methoxybenzenesulfonamido)benzoic acid
• Synonyms: 4-(4-Methoxy-benzenesulfonylamino)-benzoic acid

Database IDs

• CAS Number: 63421-69-2

CALCULATED PROPERTIES

• Acid pKa: 4.4897842
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.91098964
• LogD (pH = 7.4): -0.89685684
• Log P: 1.9608227
• Molar Refractivity: 76.6096 cm^3
• Polarizability: 30.0933 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%