2-trifluoromethanesulfonylphenol

• ChemBase ID: 267793
• Molecular Formular: C7H5F3O3S
• Molecular Mass: 226.1730096
• Monoisotopic Mass: 225.99114968
• SMILES: S(=O)(=O)(c1c(O)cccc1)C(F)(F)F
• Canonical SMILES: Oc1ccccc1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C7H5F3O3S/c8-7(9,10)14(12,13)6-4-2-1-3-5(6)11/h1-4,11H
• InChIKey: XQJFFCCRZYJAKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-trifluoromethanesulfonylphenol
• IUPAC Traditional name: 2-trifluoromethanesulfonylphenol
• Synonyms: 2-(trifluoromethane)sulfonylphenol

Database IDs

• MDL Number: MFCD16547647
• PubChem SID: 164323703
• PubChem CID: 15731663

CALCULATED PROPERTIES

• Acid pKa: 7.4347453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2634275
• LogD (pH = 7.4): 2.9880114
• Log P: 3.2683997
• Molar Refractivity: 41.8725 cm^3
• Polarizability: 16.577305 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 3.285

Product Information

• Purity: 95%