3-{benzyl[3-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid

• ChemBase ID: 231022
• Molecular Formular: C21H16F3NO4S
• Molecular Mass: 435.4162496
• Monoisotopic Mass: 435.07521366
• SMILES: S(=O)(=O)(N(c1cc(C(F)(F)F)ccc1)Cc1ccccc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)N(c1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C21H16F3NO4S/c22-21(23,24)17-9-5-10-18(13-17)25(14-15-6-2-1-3-7-15)30(28,29)19-11-4-8-16(12-19)20(26)27/h1-13H,14H2,(H,26,27)
• InChIKey: QVDGWOUKLZUMRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03480194
• PubChem SID: 164286932
• PubChem CID: 2357158

CALCULATED PROPERTIES

• Acid pKa: 3.7425876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1868317
• LogD (pH = 7.4): 1.6566807
• Log P: 4.944492
• Molar Refractivity: 105.6294 cm^3
• Polarizability: 40.04754 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.664

Product Information

• Purity: 95%