(3S,4S,5R,6S)-6-(fluoromethyl)oxane-2,3,4,5-tetrol

• ChemBase ID: 97006
• Molecular Formular: C6H11FO5
• Molecular Mass: 182.1469432
• Monoisotopic Mass: 182.05905167
• SMILES: O[C@H]1[C@H]([C@H]([C@H](OC1O)CF)O)O
• Canonical SMILES: FC[C@H]1OC(O)[C@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C6H11FO5/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-6,8-11H,1H2/t2-,3+,4+,5+,6?/m1/s1
• InChIKey: SHFYXYMHVMDNPY-WHZQZERISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S,5R,6S)-6-(fluoromethyl)oxane-2,3,4,5-tetrol
• IUPAC Traditional name: (3S,4S,5R,6S)-6-(fluoromethyl)oxane-2,3,4,5-tetrol
• Synonyms: (3R,4S,5R,6S)-6-(Fluoromethyl)tetrahydro-2H-pyran-2,3,4,5-tetrol; 6-Deoxy-6-fluoro-D-galactopyranose 97%

Database IDs

• CAS Number: 18961-68-7
• MDL Number: MFCD00063304
• PubChem SID: 162083636
• PubChem CID: 71299614

CALCULATED PROPERTIES

• Acid pKa: 11.29787
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.041448
• LogD (pH = 7.4): -2.0415022
• Log P: -2.0414474
• Molar Refractivity: 34.2313 cm^3
• Polarizability: 14.344319 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-162°C

Safety Information

• Storage Warning: Irritant