(4S)-4-(difluoromethyl)-4-hydroxyoxan-2-one

• ChemBase ID: 281190
• Molecular Formular: C6H8F2O3
• Molecular Mass: 166.1227264
• Monoisotopic Mass: 166.04415056
• SMILES: [C@]1(CC(=O)OCC1)(C(F)F)O
• Canonical SMILES: O=C1OCC[C@@](C1)(O)C(F)F
• InChI: InChI=1S/C6H8F2O3/c7-5(8)6(10)1-2-11-4(9)3-6/h5,10H,1-3H2/t6-/m0/s1
• InChIKey: QGYFVANOISWUQI-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-(difluoromethyl)-4-hydroxyoxan-2-one
• IUPAC Traditional name: (4S)-4-(difluoromethyl)-4-hydroxyoxan-2-one
• Synonyms: (4S)-4-(difluoromethyl)-4-hydroxytetrahydro-2H-pyran-2-one

Database IDs

• MDL Number: MFCD11099910
• PubChem SID: 180666721
• PubChem CID: 39871630

CALCULATED PROPERTIES

• Acid pKa: 12.138304
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.31938073
• LogD (pH = 7.4): -0.31938857
• Log P: -0.31938064
• Molar Refractivity: 30.831 cm^3
• Polarizability: 12.301577 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.839

Product Information

• Purity: 95%