5-[benzyl(phenyl)sulfamoyl]-2-chlorobenzoic acid

• ChemBase ID: 231131
• Molecular Formular: C20H16ClNO4S
• Molecular Mass: 401.86334
• Monoisotopic Mass: 401.04885668
• SMILES: S(=O)(=O)(N(Cc1ccccc1)c1ccccc1)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)S(=O)(=O)N(c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C20H16ClNO4S/c21-19-12-11-17(13-18(19)20(23)24)27(25,26)22(16-9-5-2-6-10-16)14-15-7-3-1-4-8-15/h1-13H,14H2,(H,23,24)
• InChIKey: GOSFAOHTFPQBIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[benzyl(phenyl)sulfamoyl]-2-chlorobenzoic acid
• IUPAC Traditional name: 5-[benzyl(phenyl)sulfamoyl]-2-chlorobenzoic acid
• Synonyms: 5-(Benzyl-phenyl-sulfamoyl)-2-chloro-benzoic acid

Database IDs

• MDL Number: MFCD03956564
• PubChem SID: 164287041
• PubChem CID: 2389317

CALCULATED PROPERTIES

• Acid pKa: 2.7392058
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9774544
• LogD (pH = 7.4): 1.1721766
• Log P: 4.6706877
• Molar Refractivity: 104.4605 cm^3
• Polarizability: 40.85824 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.629

Product Information

• Purity: 95%