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

• ChemBase ID: 228619
• Molecular Formular: C14H9ClF3NO4S
• Molecular Mass: 379.7387696
• Monoisotopic Mass: 378.98929111
• SMILES: S(=O)(=O)(Nc1cc(C(F)(F)F)ccc1Cl)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)Nc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H9ClF3NO4S/c15-11-5-4-9(14(16,17)18)7-12(11)19-24(22,23)10-3-1-2-8(6-10)13(20)21/h1-7,19H,(H,20,21)
• InChIKey: KJQMJTKIOYXMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02706593
• PubChem SID: 164284529
• PubChem CID: 2314090

CALCULATED PROPERTIES

• Acid pKa: 3.7436485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8435842
• LogD (pH = 7.4): 0.299288
• Log P: 3.600387
• Molar Refractivity: 80.9249 cm^3
• Polarizability: 30.81919 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.971

Product Information

• Purity: 95%