1-fluoro-3,4,5,6-tetrahydroxyhexan-2-one

• ChemBase ID: 131669
• Molecular Formular: C6H11FO5
• Molecular Mass: 182.1469432
• Monoisotopic Mass: 182.05905167
• SMILES: C(C(C(C(C(=O)CF)O)O)O)O
• Canonical SMILES: OCC(C(C(C(=O)CF)O)O)O
• InChI: InChI=1S/C6H11FO5/c7-1-3(9)5(11)6(12)4(10)2-8/h4-6,8,10-12H,1-2H2
• InChIKey: RSKQTWRWSVXAHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3,4,5,6-tetrahydroxyhexan-2-one
• IUPAC Traditional name: 1-fluoro-3,4,5,6-tetrahydroxyhexan-2-one
• Synonyms: 1-Fluoro-1-deoxy-D-fructose

Database IDs

• CAS Number: 40614-94-6
• PubChem SID: 162225946
• PubChem CID: 18534396

CALCULATED PROPERTIES

• Log P: -2.37594
• Molar Refractivity: 35.8697 cm^3
• Polarizability: 14.437693 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.789502
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.3759625
• LogD (pH = 7.4): -2.3777065

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C