5-(methylsulfamoyl)-2-[2-(trifluoromethoxy)phenyl]benzoic acid

• ChemBase ID: 260008
• Molecular Formular: C15H12F3NO5S
• Molecular Mass: 375.3196896
• Monoisotopic Mass: 375.03882815
• SMILES: S(=O)(=O)(c1cc(c(c2c(OC(F)(F)F)cccc2)cc1)C(=O)O)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(c(c1)C(=O)O)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C15H12F3NO5S/c1-19-25(22,23)9-6-7-10(12(8-9)14(20)21)11-4-2-3-5-13(11)24-15(16,17)18/h2-8,19H,1H3,(H,20,21)
• InChIKey: VQNRPXDLKCXQPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methylsulfamoyl)-2-[2-(trifluoromethoxy)phenyl]benzoic acid
• IUPAC Traditional name: 5-(methylsulfamoyl)-2-[2-(trifluoromethoxy)phenyl]benzoic acid
• Synonyms: 5-(methylsulfamoyl)-2-[2-(trifluoromethoxy)phenyl]benzoic acid

Database IDs

• MDL Number: MFCD09042407
• PubChem SID: 164315918
• PubChem CID: 16768786

CALCULATED PROPERTIES

• Acid pKa: 3.2800212
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3370669
• LogD (pH = 7.4): 0.10792452
• Log P: 3.5388725
• Molar Refractivity: 78.5753 cm^3
• Polarizability: 32.6371 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 2.612

Product Information

• Purity: 95%