3-{[4-(benzyloxy)phenyl]sulfamoyl}benzoic acid

• ChemBase ID: 228507
• Molecular Formular: C20H17NO5S
• Molecular Mass: 383.41768
• Monoisotopic Mass: 383.08274365
• SMILES: S(=O)(=O)(Nc1ccc(OCc2ccccc2)cc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)Nc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C20H17NO5S/c22-20(23)16-7-4-8-19(13-16)27(24,25)21-17-9-11-18(12-10-17)26-14-15-5-2-1-3-6-15/h1-13,21H,14H2,(H,22,23)
• InChIKey: JCPVFSKGIIVYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(benzyloxy)phenyl]sulfamoyl}benzoic acid
• IUPAC Traditional name: 3-{[4-(benzyloxy)phenyl]sulfamoyl}benzoic acid
• Synonyms: 3-(4-Benzyloxy-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD02720446
• PubChem SID: 164284417
• PubChem CID: 2369482

CALCULATED PROPERTIES

• Acid pKa: 3.7436519
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9277145
• LogD (pH = 7.4): 0.3262604
• Log P: 3.6852958
• Molar Refractivity: 101.2222 cm^3
• Polarizability: 39.63169 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 4.52

Product Information

• Purity: 95%