2-difluoromethanesulfonylphenol

• ChemBase ID: 281985
• Molecular Formular: C7H6F2O3S
• Molecular Mass: 208.1825464
• Monoisotopic Mass: 208.00057149
• SMILES: S(=O)(=O)(c1c(O)cccc1)C(F)F
• Canonical SMILES: Oc1ccccc1S(=O)(=O)C(F)F
• InChI: InChI=1S/C7H6F2O3S/c8-7(9)13(11,12)6-4-2-1-3-5(6)10/h1-4,7,10H
• InChIKey: LGBOBVQWICIRGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-difluoromethanesulfonylphenol
• IUPAC Traditional name: 2-difluoromethanesulfonylphenol
• Synonyms: 2-(difluoromethane)sulfonylphenol

Database IDs

• MDL Number: MFCD16547803
• PubChem SID: 180667516
• PubChem CID: 47003639

CALCULATED PROPERTIES

• Acid pKa: 7.5505333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.754736
• LogD (pH = 7.4): 2.5290189
• Log P: 2.7585504
• Molar Refractivity: 41.8237 cm^3
• Polarizability: 16.63527 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.122

Product Information

• Purity: 95%