2-(2-fluorophenoxy)-6-(iodomethyl)oxane-3,4,5-triol

• ChemBase ID: 193714
• Molecular Formular: C12H14FIO5
• Molecular Mass: 384.1394332
• Monoisotopic Mass: 383.98699977
• SMILES: C1(C(C(C(C(O1)CI)O)O)O)Oc1c(F)cccc1
• Canonical SMILES: ICC1OC(Oc2ccccc2F)C(C(C1O)O)O
• InChI: InChI=1S/C12H14FIO5/c13-6-3-1-2-4-7(6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,15-17H,5H2
• InChIKey: DOVMHDGVJXZRFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenoxy)-6-(iodomethyl)oxane-3,4,5-triol
• IUPAC Traditional name: 2-(2-fluorophenoxy)-6-(iodomethyl)oxane-3,4,5-triol

Database IDs

• PubChem SID: 164249624
• PubChem CID: 3775564

CALCULATED PROPERTIES

• H Donor: 3
• LogD (pH = 5.5): 1.3587717
• LogD (pH = 7.4): 1.358765
• Log P: 1.3587717
• Molar Refractivity: 71.8369 cm^3
• Polarizability: 28.971935 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.208802
• H Acceptors: 5

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds