3-[(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid

• ChemBase ID: 234331
• Molecular Formular: C9H8F3NO4S
• Molecular Mass: 283.2243296
• Monoisotopic Mass: 283.0126134
• SMILES: S(=O)(=O)(NCC(F)(F)F)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)NCC(F)(F)F
• InChI: InChI=1S/C9H8F3NO4S/c10-9(11,12)5-13-18(16,17)7-3-1-2-6(4-7)8(14)15/h1-4,13H,5H2,(H,14,15)
• InChIKey: HWLSXRKETRVKLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid
• Synonyms: 3-{[(2,2,2-trifluoroethyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD05270094
• PubChem SID: 164290241
• PubChem CID: 4992775

CALCULATED PROPERTIES

• Acid pKa: 3.7452254
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.33969477
• LogD (pH = 7.4): -1.890006
• Log P: 1.4156318
• Molar Refractivity: 55.8189 cm^3
• Polarizability: 21.354729 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 2.42

Product Information

• Purity: 95%