4-{[3-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid

• ChemBase ID: 228696
• Molecular Formular: C14H10F3NO4S
• Molecular Mass: 345.2937096
• Monoisotopic Mass: 345.02826347
• SMILES: S(=O)(=O)(Nc1cc(C(F)(F)F)ccc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H10F3NO4S/c15-14(16,17)10-2-1-3-11(8-10)18-23(21,22)12-6-4-9(5-7-12)13(19)20/h1-8,18H,(H,19,20)
• InChIKey: NOPXPKAQTBKIIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid
• IUPAC Traditional name: 4-{[3-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid
• Synonyms: 4-(3-Trifluoromethyl-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD00791557
• PubChem SID: 164284606
• PubChem CID: 2304127

CALCULATED PROPERTIES

• Acid pKa: 3.5287092
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0312563
• LogD (pH = 7.4): -0.4578398
• Log P: 2.9963424
• Molar Refractivity: 76.1201 cm^3
• Polarizability: 28.827528 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 3.794

Product Information

• Purity: 95%