2-chloro-5-{[3-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid

• ChemBase ID: 228461
• Molecular Formular: C14H9ClF3NO4S
• Molecular Mass: 379.7387696
• Monoisotopic Mass: 378.98929111
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)S(=O)(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H9ClF3NO4S/c15-12-5-4-10(7-11(12)13(20)21)24(22,23)19-9-3-1-2-8(6-9)14(16,17)18/h1-7,19H,(H,20,21)
• InChIKey: FALCSNQWIXSHNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-{[3-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid
• IUPAC Traditional name: 2-chloro-5-{[3-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid
• Synonyms: 2-Chloro-5-(3-trifluoromethyl-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD02709722
• PubChem SID: 164284371
• PubChem CID: 2318081

CALCULATED PROPERTIES

• Acid pKa: 2.740196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9060993
• LogD (pH = 7.4): -0.027470687
• Log P: 3.600387
• Molar Refractivity: 80.9249 cm^3
• Polarizability: 30.83696 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.954

Product Information

• Purity: 95%