4,4,5,5,6,6,7,7-octafluoro-2,9-diiododecane-1,10-diol

• ChemBase ID: 94106
• Molecular Formular: C10H12F8I2O2
• Molecular Mass: 569.9972456
• Monoisotopic Mass: 569.87990138
• SMILES: OCC(CC(C(C(C(CC(CO)I)(F)F)(F)F)(F)F)(F)F)I
• Canonical SMILES: OCC(CC(C(C(C(CC(CO)I)(F)F)(F)F)(F)F)(F)F)I
• InChI: InChI=1S/C10H12F8I2O2/c11-7(12,1-5(19)3-21)9(15,16)10(17,18)8(13,14)2-6(20)4-22/h5-6,21-22H,1-4H2
• InChIKey: JHUJXXVGHQVEAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7-octafluoro-2,9-diiododecane-1,10-diol
• IUPAC Traditional name: 4,4,5,5,6,6,7,7-octafluoro-2,9-diiododecane-1,10-diol
• Synonyms: 2,9-Diiodo-4,4,5,5,6,6,7,7-octafluorodecane-1,10-diol

Database IDs

• MDL Number: MFCD03094103
• PubChem SID: 162080761
• PubChem CID: 2778150

CALCULATED PROPERTIES

• Acid pKa: 14.306711
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.4510946
• LogD (pH = 7.4): 4.451094
• Log P: 4.4510946
• Molar Refractivity: 76.873 cm^3
• Polarizability: 30.789686 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant