bis(2,2,3,3-tetrafluoropropyl) sulfate

• ChemBase ID: 94114
• Molecular Formular: C6H6F8O4S
• Molecular Mass: 326.1616656
• Monoisotopic Mass: 325.98590543
• SMILES: O(CC(C(F)F)(F)F)S(=O)(=O)OCC(C(F)F)(F)F
• Canonical SMILES: FC(C(COS(=O)(=O)OCC(C(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C6H6F8O4S/c7-3(8)5(11,12)1-17-19(15,16)18-2-6(13,14)4(9)10/h3-4H,1-2H2
• InChIKey: BWNNKSVRTCALAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,2,3,3-tetrafluoropropyl) sulfate
• IUPAC Traditional name: bis(2,2,3,3-tetrafluoropropyl) sulfate
• Synonyms: Bis(2,2,3,3-tetrafluoropropyl) sulphate 97%

Database IDs

• MDL Number: MFCD00153669
• PubChem SID: 162080769
• PubChem CID: 2736068

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2483263
• LogD (pH = 7.4): 2.2483263
• Log P: 2.2483263
• Molar Refractivity: 41.1922 cm^3
• Polarizability: 17.405828 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-91°C/0.8mm

Safety Information

• Storage Warning: Irritant