2-(4-methoxybenzenesulfonamido)benzoic acid

• ChemBase ID: 228633
• Molecular Formular: C14H13NO5S
• Molecular Mass: 307.32172
• Monoisotopic Mass: 307.05144352
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)cccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C14H13NO5S/c1-20-10-6-8-11(9-7-10)21(18,19)15-13-5-3-2-4-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)
• InChIKey: AIUKHSIQGFTDMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxybenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 2-(4-methoxybenzenesulfonamido)benzoic acid
• Synonyms: 2-(4-Methoxy-benzenesulfonylamino)-benzoic acid

Database IDs

• CAS Number: 38957-44-7
• MDL Number: MFCD01004776
• PubChem SID: 164284543
• PubChem CID: 362839

CALCULATED PROPERTIES

• Acid pKa: 4.033747
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.48340204
• LogD (pH = 7.4): -1.2231423
• Log P: 1.9608227
• Molar Refractivity: 76.6096 cm^3
• Polarizability: 30.095398 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 3.335

Product Information

• Purity: 95%