bis(5-chloro-2,2,3,3,4,4,5,5-octafluoropentyl) sulfate

• ChemBase ID: 94090
• Molecular Formular: C10H4Cl2F16O4S
• Molecular Mass: 595.0818112
• Monoisotopic Mass: 593.89518649
• SMILES: O(CC(C(F)(C(F)(F)C(Cl)(F)F)F)(F)F)S(=O)(=O)OCC(C(C(F)(F)C(Cl)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(Cl)(F)F)(F)F)(F)F)(COS(=O)(=O)OCC(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C10H4Cl2F16O4S/c11-9(25,26)7(21,22)5(17,18)3(13,14)1-31-33(29,30)32-2-4(15,16)6(19,20)8(23,24)10(12,27)28/h1-2H2
• InChIKey: LEFSNDOCEVPEPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(5-chloro-2,2,3,3,4,4,5,5-octafluoropentyl) sulfate
• IUPAC Traditional name: bis(5-chloro-2,2,3,3,4,4,5,5-octafluoropentyl) sulfate
• Synonyms: Bis(5-chloro-1H,1H-perfluoropentyl) sulphate 97%

Database IDs

• MDL Number: MFCD00153657
• PubChem SID: 162080745
• PubChem CID: 2736016

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.4417915
• LogD (pH = 7.4): 6.4417915
• Log P: 6.4417915
• Molar Refractivity: 71.3132 cm^3
• Polarizability: 28.915102 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant