3-(2,2,2-trifluoroethanesulfonyl)benzoic acid

• ChemBase ID: 272708
• Molecular Formular: C9H7F3O4S
• Molecular Mass: 268.2096896
• Monoisotopic Mass: 268.00171436
• SMILES: S(=O)(=O)(CC(F)(F)F)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)CC(F)(F)F
• InChI: InChI=1S/C9H7F3O4S/c10-9(11,12)5-17(15,16)7-3-1-2-6(4-7)8(13)14/h1-4H,5H2,(H,13,14)
• InChIKey: LWNQKSDXFYJKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2,2-trifluoroethanesulfonyl)benzoic acid
• IUPAC Traditional name: 3-(2,2,2-trifluoroethanesulfonyl)benzoic acid
• Synonyms: 3-[(2,2,2-trifluoroethane)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD11179707
• PubChem SID: 164328618
• PubChem CID: 43140516

CALCULATED PROPERTIES

• Acid pKa: 3.7679093
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15477218
• LogD (pH = 7.4): -1.698404
• Log P: 1.5784227
• Molar Refractivity: 52.2713 cm^3
• Polarizability: 20.178429 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 1.426

Product Information

• Purity: 95%