4-[(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid

• ChemBase ID: 117753
• Molecular Formular: C9H8F3NO4S
• Molecular Mass: 283.2243296
• Monoisotopic Mass: 283.0126134
• SMILES: S(=O)(=O)(NCC(F)(F)F)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)NCC(F)(F)F
• InChI: InChI=1S/C9H8F3NO4S/c10-9(11,12)5-13-18(16,17)7-3-1-6(2-4-7)8(14)15/h1-4,13H,5H2,(H,14,15)
• InChIKey: CWFVRENNVRQCSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-[(2,2,2-trifluoroethyl)sulfamoyl]benzoic acid
• Synonyms: 4-{[(2,2,2-trifluoroethyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD06253634
• PubChem SID: 162102559
• PubChem CID: 4737406

CALCULATED PROPERTIES

• Acid pKa: 3.5377488
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.53983694
• LogD (pH = 7.4): -1.9607644
• Log P: 1.4156318
• Molar Refractivity: 55.8189 cm^3
• Polarizability: 21.35526 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.44076

Product Information

• Purity: 95+%