tetrabutylazanium heptadecafluorooctane-1-sulfonate

• ChemBase ID: 152522
• Molecular Formular: C24H36F17NO3S
• Molecular Mass: 741.5853944
• Monoisotopic Mass: 741.21444476
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.C(C(C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(S(=O)(=O)[O-])(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F.CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C16H36N.C8HF17O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h5-16H2,1-4H3;(H,26,27,28)/q+1;/p-1
• InChIKey: MUOQTHSUZGSHGW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylazanium heptadecafluorooctane-1-sulfonate
• IUPAC Traditional name: tetrabutylammonium perfluorooctane sulfonate
• Synonyms: Heptadecafluorooctanesulfonic acid tetrabutylammonium salt; Perfluorooctanesulfonic acid tetrabutylammonium salt; Tetrabutylammonium perfluorooctanesulfonate; Tetrabutylammonium heptadecafluorooctanesulfonate; 全氟辛烷磺酸 四丁基铵盐; 全氟辛烷磺酸四丁基铵; 十七氟辛烷磺酸 四丁基铵盐; 十七氟辛磺酸四丁基铵

Database IDs

• CAS Number: 111873-33-7
• MDL Number: MFCD00270129
• PubChem SID: 24888823; 162246667
• PubChem CID: 16218638

CALCULATED PROPERTIES

• Acid pKa: -3.3242528
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0534294
• LogD (pH = 7.4): 3.0534291
• Log P: 5.4298277
• Molar Refractivity: 49.8572 cm^3
• Polarizability: 20.81871 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (H-NMR)
• Linear Formula: (CH3CH2CH2CH2)4N[CF3(CF2)7SO3]

DETAILS

Sigma Aldrich - 86911

Other Notes
Ionic liquid1,2
Packaging
5 mL in glass bottle