3-[benzyl(phenyl)sulfamoyl]benzoic acid

• ChemBase ID: 231093
• Molecular Formular: C20H17NO4S
• Molecular Mass: 367.41828
• Monoisotopic Mass: 367.08782903
• SMILES: S(=O)(=O)(N(Cc1ccccc1)c1ccccc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)N(c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C20H17NO4S/c22-20(23)17-10-7-13-19(14-17)26(24,25)21(18-11-5-2-6-12-18)15-16-8-3-1-4-9-16/h1-14H,15H2,(H,22,23)
• InChIKey: XDOLSWJSNIRYRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[benzyl(phenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[benzyl(phenyl)sulfamoyl]benzoic acid
• Synonyms: 3-(Benzyl-phenyl-sulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD03956514
• PubChem SID: 164287003
• PubChem CID: 2389222

CALCULATED PROPERTIES

• Acid pKa: 3.7425878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3089836
• LogD (pH = 7.4): 0.7788324
• Log P: 4.066643
• Molar Refractivity: 99.6557 cm^3
• Polarizability: 38.943073 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.482

Product Information

• Purity: 95%