(2R,3R,4R,5R,6R)-5-fluoro-6-(fluoromethyl)oxane-2,3,4-triol

• ChemBase ID: 96970
• Molecular Formular: C6H10F2O4
• Molecular Mass: 184.1380064
• Monoisotopic Mass: 184.05471524
• SMILES: F[C@@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CF)O)O)O
• Canonical SMILES: FC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1F)O)O
• InChI: InChI=1S/C6H10F2O4/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-6,9-11H,1H2/t2-,3+,4+,5-,6-/m1/s1
• InChIKey: QTIKECPWBXHCKM-FPRJBGLDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5R,6R)-5-fluoro-6-(fluoromethyl)oxane-2,3,4-triol
• IUPAC Traditional name: (2R,3R,4R,5R,6R)-5-fluoro-6-(fluoromethyl)oxane-2,3,4-triol
• Synonyms: 4,6-Difluoro-4,6-dideoxy-D-galactopyranose 97%

Database IDs

• CAS Number: 238403-53-7
• MDL Number: MFCD08461578
• PubChem SID: 162083607
• PubChem CID: 2736963

CALCULATED PROPERTIES

• Acid pKa: 11.295264
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1503564
• LogD (pH = 7.4): -1.1504109
• Log P: -1.1503557
• Molar Refractivity: 32.5392 cm^3
• Polarizability: 13.555606 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-177°C

Safety Information

• Storage Warning: Irritant