(4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one

• ChemBase ID: 797041
• Molecular Formular: C5H6F2O4
• Molecular Mass: 168.0955464
• Monoisotopic Mass: 168.02341511
• SMILES: O1C(=O)C([C@H]([C@@H]1CO)O)(F)F
• Canonical SMILES: OC[C@@H]1OC(=O)C([C@H]1O)(F)F
• InChI: InChI=1S/C5H6F2O4/c6-5(7)3(9)2(1-8)11-4(5)10/h2-3,8-9H,1H2/t2-,3-/m0/s1
• InChIKey: FBXJTMLCLDWDQO-HRFVKAFMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one
• IUPAC Traditional name: (4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one
• Synonyms: (4S,5S)-3,3-Difluoro-4-hydroxy-5-(hydroxyMethyl)dihydrofuran-2(3H)-one

Database IDs

• CAS Number: 166275-25-8

CALCULATED PROPERTIES

• Acid pKa: 11.348637
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.631772
• LogD (pH = 7.4): -0.6318202
• Log P: -0.6317714
• Molar Refractivity: 27.5969 cm^3
• Polarizability: 11.308267 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%