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

• ChemBase ID: 232650
• Molecular Formular: C20H15ClFNO4S
• Molecular Mass: 419.8538032
• Monoisotopic Mass: 419.03943487
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)N(c1ccc(cc1)F)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)N(S(=O)(=O)c1cc(ccc1Cl)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C20H15ClFNO4S/c21-18-11-6-15(20(24)25)12-19(18)28(26,27)23(13-14-4-2-1-3-5-14)17-9-7-16(22)8-10-17/h1-12H,13H2,(H,24,25)
• InChIKey: QIXNMQSHWHXNNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[benzyl(4-fluorophenyl)sulfamoyl]-4-chlorobenzoic acid
• IUPAC Traditional name: 3-[benzyl(4-fluorophenyl)sulfamoyl]-4-chlorobenzoic acid
• Synonyms: 3-{[benzyl(4-fluorophenyl)amino]sulfonyl}-4-chlorobenzoic acid

Database IDs

• MDL Number: MFCD04618145
• PubChem SID: 164288560
• PubChem CID: 3688235

CALCULATED PROPERTIES

• Acid pKa: 3.7916005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.103081
• LogD (pH = 7.4): 1.5471699
• Log P: 4.81339
• Molar Refractivity: 104.6769 cm^3
• Polarizability: 40.584602 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.243

Product Information

• Purity: 95%