3-[benzyl(2-chlorophenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228726
• Molecular Formular: C20H16ClNO4S
• Molecular Mass: 401.86334
• Monoisotopic Mass: 401.04885668
• SMILES: S(=O)(=O)(N(c1c(Cl)cccc1)Cc1ccccc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)N(c1ccccc1Cl)Cc1ccccc1
• InChI: InChI=1S/C20H16ClNO4S/c21-18-11-4-5-12-19(18)22(14-15-7-2-1-3-8-15)27(25,26)17-10-6-9-16(13-17)20(23)24/h1-13H,14H2,(H,23,24)
• InChIKey: MXTUBBUJFYQJBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[benzyl(2-chlorophenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[benzyl(2-chlorophenyl)sulfamoyl]benzoic acid
• Synonyms: 3-[Benzyl-(2-chloro-phenyl)-sulfamoyl]-benzoic acid

Database IDs

• MDL Number: MFCD03655869
• PubChem SID: 164284636
• PubChem CID: 2385977

CALCULATED PROPERTIES

• Acid pKa: 3.7425578
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9129992
• LogD (pH = 7.4): 1.3828642
• Log P: 4.6706877
• Molar Refractivity: 104.4605 cm^3
• Polarizability: 40.83895 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.536

Product Information

• Purity: 95%