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

• ChemBase ID: 260006
• Molecular Formular: C14H10F3NO4S
• Molecular Mass: 345.2937096
• Monoisotopic Mass: 345.02826347
• SMILES: S(=O)(=O)(c1cc(c(c2cc(C(F)(F)F)ccc2)cc1)C(=O)O)N
• Canonical SMILES: OC(=O)c1cc(ccc1c1cccc(c1)C(F)(F)F)S(=O)(=O)N
• InChI: InChI=1S/C14H10F3NO4S/c15-14(16,17)9-3-1-2-8(6-9)11-5-4-10(23(18,21)22)7-12(11)13(19)20/h1-7H,(H,19,20)(H2,18,21,22)
• InChIKey: RAYDPBBVBXFQFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-sulfamoyl-2-[3-(trifluoromethyl)phenyl]benzoic acid
• IUPAC Traditional name: 5-sulfamoyl-2-[3-(trifluoromethyl)phenyl]benzoic acid
• Synonyms: 5-sulfamoyl-2-[3-(trifluoromethyl)phenyl]benzoic acid

Database IDs

• MDL Number: MFCD09042351
• PubChem SID: 164315916
• PubChem CID: 16768723

CALCULATED PROPERTIES

• Acid pKa: 3.3606594
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6367837
• LogD (pH = 7.4): -0.6511206
• Log P: 2.7619333
• Molar Refractivity: 76.582 cm^3
• Polarizability: 30.053669 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 2.351

Product Information

• Purity: 95%