3-[(4-methoxyphenyl)(methyl)sulfamoyl]benzoic acid

• ChemBase ID: 228512
• Molecular Formular: C15H15NO5S
• Molecular Mass: 321.3483
• Monoisotopic Mass: 321.06709359
• SMILES: S(=O)(=O)(N(c1ccc(cc1)OC)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: COc1ccc(cc1)N(S(=O)(=O)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C15H15NO5S/c1-16(12-6-8-13(21-2)9-7-12)22(19,20)14-5-3-4-11(10-14)15(17)18/h3-10H,1-2H3,(H,17,18)
• InChIKey: GKVMEUQZSGJOCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)(methyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(4-methoxyphenyl)(methyl)sulfamoyl]benzoic acid
• Synonyms: 3-[(4-Methoxy-phenyl)-methyl-sulfamoyl]-benzoic acid

Database IDs

• MDL Number: MFCD03147292
• PubChem SID: 164284422
• PubChem CID: 2426171

CALCULATED PROPERTIES

• Acid pKa: 3.7428265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42706972
• LogD (pH = 7.4): -1.1032102
• Log P: 2.1844988
• Molar Refractivity: 81.5063 cm^3
• Polarizability: 31.922878 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 2.737

Product Information

• Purity: 95%