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

• ChemBase ID: 228434
• Molecular Formular: C14H10F3NO4S
• Molecular Mass: 345.2937096
• Monoisotopic Mass: 345.02826347
• SMILES: S(=O)(=O)(Nc1cc(C(F)(F)F)ccc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H10F3NO4S/c15-14(16,17)10-4-2-5-11(8-10)18-23(21,22)12-6-1-3-9(7-12)13(19)20/h1-8,18H,(H,19,20)
• InChIKey: MXVNZLMSWKIWPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02708228
• PubChem SID: 164284344
• PubChem CID: 3763772

CALCULATED PROPERTIES

• Acid pKa: 3.743624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2378454
• LogD (pH = 7.4): -0.4174129
• Log P: 2.9963424
• Molar Refractivity: 76.1201 cm^3
• Polarizability: 28.82696 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.794

Product Information

• Purity: 95%