2-chloro-5-[(4-fluorophenyl)(methyl)sulfamoyl]benzoic acid

• ChemBase ID: 228609
• Molecular Formular: C14H11ClFNO4S
• Molecular Mass: 343.7578432
• Monoisotopic Mass: 343.00813474
• SMILES: S(=O)(=O)(N(c1ccc(cc1)F)C)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: Fc1ccc(cc1)N(S(=O)(=O)c1ccc(c(c1)C(=O)O)Cl)C
• InChI: InChI=1S/C14H11ClFNO4S/c1-17(10-4-2-9(16)3-5-10)22(20,21)11-6-7-13(15)12(8-11)14(18)19/h2-8H,1H3,(H,18,19)
• InChIKey: OQZORFCSUZSIDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(4-fluorophenyl)(methyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-chloro-5-[(4-fluorophenyl)(methyl)sulfamoyl]benzoic acid
• Synonyms: 2-Chloro-5-[(4-fluoro-phenyl)-methyl-sulfamoyl]-benzoic acid

Database IDs

• MDL Number: MFCD03147273
• PubChem SID: 164284519
• PubChem CID: 2396536

CALCULATED PROPERTIES

• Acid pKa: 2.7394185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39586475
• LogD (pH = 7.4): -0.40957993
• Log P: 3.0889168
• Molar Refractivity: 80.0643 cm^3
• Polarizability: 31.095135 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 3.175

Product Information

• Purity: 95%