4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228739
• Molecular Formular: C15H15NO5S
• Molecular Mass: 321.3483
• Monoisotopic Mass: 321.06709359
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)Nc1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Nc1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C15H15NO5S/c1-10-3-6-12(7-4-10)16-22(19,20)14-9-11(15(17)18)5-8-13(14)21-2/h3-9,16H,1-2H3,(H,17,18)
• InChIKey: FCQQSWBWHBFVGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoic acid
• Synonyms: 4-Methoxy-3-p-tolylsulfamoyl-benzoic acid

Database IDs

• MDL Number: MFCD03015625
• PubChem SID: 164284649
• PubChem CID: 777275

CALCULATED PROPERTIES

• Acid pKa: 4.055597
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0106606
• LogD (pH = 7.4): -0.98948526
• Log P: 2.474244
• Molar Refractivity: 81.6508 cm^3
• Polarizability: 31.852854 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): 2.906

Product Information

• Purity: 95%