3-[benzyl(phenyl)sulfamoyl]-4-chlorobenzoic acid

• ChemBase ID: 231954
• Molecular Formular: C20H16ClNO4S
• Molecular Mass: 401.86334
• Monoisotopic Mass: 401.04885668
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)N(Cc1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N(c1ccccc1)Cc1ccccc1)Cl
• InChI: InChI=1S/C20H16ClNO4S/c21-18-12-11-16(20(23)24)13-19(18)27(25,26)22(17-9-5-2-6-10-17)14-15-7-3-1-4-8-15/h1-13H,14H2,(H,23,24)
• InChIKey: ZSPOVVBXTNJMRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[benzyl(phenyl)sulfamoyl]-4-chlorobenzoic acid
• IUPAC Traditional name: 3-[benzyl(phenyl)sulfamoyl]-4-chlorobenzoic acid
• Synonyms: 3-(Benzyl-phenyl-sulfamoyl)-4-chloro-benzoic acid

Database IDs

• MDL Number: MFCD03985224
• PubChem SID: 164287864
• PubChem CID: 2440137

CALCULATED PROPERTIES

• Acid pKa: 3.7916005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9603791
• LogD (pH = 7.4): 1.404468
• Log P: 4.6706877
• Molar Refractivity: 104.4605 cm^3
• Polarizability: 40.865864 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.929

Product Information

• Purity: 95%