potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate

• ChemBase ID: 174762
• Molecular Formular: C10H4F17KO4S
• Molecular Mass: 582.2725144
• Monoisotopic Mass: 581.91959103
• SMILES: O(CCC(C(C(C(C(C(C(F)(F)C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)[O-].[K+]
• Canonical SMILES: [O-]S(=O)(=O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.[K+]
• InChI: InChI=1S/C10H5F17O4S.K/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27;/h1-2H2,(H,28,29,30);/q;+1/p-1
• InChIKey: CVPBVWATOIWJSM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate
• IUPAC Traditional name: potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate
• Synonyms: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-1-decanol 1-(Hydrogen Sulfate) Potassium Salt; 8:2 FTOH Sulfate Potassium Salt; Mono[2-(perfluorooctyl)ethyl] Sulfate Potassium Salt

Database IDs

• CAS Number: 1262446-13-8
• PubChem SID: 164230672
• PubChem CID: 71750813

CALCULATED PROPERTIES

• Acid pKa: -3.1906195
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2899084
• LogD (pH = 7.4): 3.2899082
• Log P: 5.666307
• Molar Refractivity: 59.7093 cm^3
• Polarizability: 24.818745 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: >300°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M566825

Mono[2-(perfluorooctyl)ethyl] Sulfate is the sulfate conjugate of 8-2 Fluorotelomer Alcohol, a raw material used in the manufacturing of fluorotelomer-based products.

REFERENCES

• Paterova, J. et al.: J. Fluor. Chem., 131, 1338 (2010)