potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl sulfate

• ChemBase ID: 174758
• Molecular Formular: C12H4F21KO4S
• Molecular Mass: 682.2875272
• Monoisotopic Mass: 681.91320391
• SMILES: O(CCC(C(C(C(C(C(C(C(C(F)(F)C(F)(F)F)(F)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(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.[K+]
• InChI: InChI=1S/C12H5F21O4S.K/c13-3(14,1-2-37-38(34,35)36)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33;/h1-2H2,(H,34,35,36);/q;+1/p-1
• InChIKey: APYGSQQZJHVGKH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl sulfate
• IUPAC Traditional name: potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl sulfate
• Synonyms: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heneicosafluoro-1-dodecanol 1-(Hydrogen Sulfate) Potassium Salt; 10:2 FTOH Sulfate Potassium Salt; Mono[2-(perfluorodecyl)ethyl] Sulfate Potassium Salt

Database IDs

• CAS Number: 1262446-14-9
• PubChem SID: 164230668
• PubChem CID: 71750811

CALCULATED PROPERTIES

• Acid pKa: -3.190617
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.691194
• LogD (pH = 7.4): 4.6911936
• Log P: 7.0675926
• Molar Refractivity: 69.0453 cm^3
• Polarizability: 28.633022 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M566785

Mono[2-(perfluorodecyl)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)