4-fluorohexane-1,2,3,5,6-pentol

• ChemBase ID: 153479
• Molecular Formular: C6H13FO5
• Molecular Mass: 184.1628232
• Monoisotopic Mass: 184.07470174
• SMILES: C(C(C(C(C(CO)O)F)O)O)O
• Canonical SMILES: OCC(C(C(C(CO)O)O)F)O
• InChI: InChI=1S/C6H13FO5/c7-5(3(10)1-8)6(12)4(11)2-9/h3-6,8-12H,1-2H2
• InChIKey: ZEGLBRXQLUKRML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorohexane-1,2,3,5,6-pentol
• IUPAC Traditional name: 4-fluorohexane-1,2,3,5,6-pentol
• Synonyms: 3-Fluoro-3-deoxy-D-glucitol

Database IDs

• CAS Number: 34339-82-7
• PubChem SID: 162247618
• PubChem CID: 45157625

CALCULATED PROPERTIES

• Acid pKa: 12.516539
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -2.838927
• LogD (pH = 7.4): -2.8389304
• Log P: -2.838927
• Molar Refractivity: 36.7115 cm^3
• Polarizability: 14.956835 Å^3
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

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

Product Information

• Empirical Formula (Hill Notation): C6H13FO5

DETAILS

Sigma Aldrich - F6022

Substrates
A substrate for NAD-linked sorbitol dehydrogenase.