(2S,3S,4S,5R)-6-fluoro-2,3,4,5-tetrahydroxyhexanal

• ChemBase ID: 99568
• Molecular Formular: C6H11FO5
• Molecular Mass: 182.1469432
• Monoisotopic Mass: 182.05905167
• SMILES: FC[C@@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O
• Canonical SMILES: FC[C@@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O
• InChI: InChI=1S/C6H11FO5/c7-1-3(9)5(11)6(12)4(10)2-8/h2-6,9-12H,1H2/t3-,4+,5+,6+/m0/s1
• InChIKey: LFIUMOHGAWHPEA-SLPGGIOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4S,5R)-6-fluoro-2,3,4,5-tetrahydroxyhexanal
• IUPAC Traditional name: (2S,3S,4S,5R)-6-fluoro-2,3,4,5-tetrahydroxyhexanal
• Synonyms: 6-Deoxy-6-fluoro-D-galactose

Database IDs

• CAS Number: 447-25-6
• MDL Number: MFCD00151470
• PubChem SID: 162085831
• PubChem CID: 71299647

CALCULATED PROPERTIES

• Acid pKa: 11.78619
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.677269
• LogD (pH = 7.4): -2.6772866
• Log P: -2.6772687
• Molar Refractivity: 35.6535 cm^3
• Polarizability: 14.437241 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-162°C

Safety Information

• Storage Warning: Irritant