2-chloro-5-{[4-(trifluoromethoxy)phenyl]sulfamoyl}benzoic acid

• ChemBase ID: 235855
• Molecular Formular: C14H9ClF3NO5S
• Molecular Mass: 395.7381696
• Monoisotopic Mass: 394.98420573
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)Nc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)S(=O)(=O)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C14H9ClF3NO5S/c15-12-6-5-10(7-11(12)13(20)21)25(22,23)19-8-1-3-9(4-2-8)24-14(16,17)18/h1-7,19H,(H,20,21)
• InChIKey: VBKISLAQNXWKMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-{[4-(trifluoromethoxy)phenyl]sulfamoyl}benzoic acid
• IUPAC Traditional name: 2-chloro-5-{[4-(trifluoromethoxy)phenyl]sulfamoyl}benzoic acid
• Synonyms: 2-chloro-5-({[4-(trifluoromethoxy)phenyl]amino}sulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD06334884
• PubChem SID: 164291765
• PubChem CID: 2109240

CALCULATED PROPERTIES

• Acid pKa: 2.7401981
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4600505
• LogD (pH = 7.4): 0.5667968
• Log P: 4.1536503
• Molar Refractivity: 78.0215 cm^3
• Polarizability: 31.623865 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.063

Product Information

• Purity: 95%