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Molecule
Potassium Perfluorohexanesulfonate
CAS: 3871-99-6 · C6HF13KO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3871-99-6
- Molecular Formula
- C6HF13KO3S
- Molecular Mass
- 439.21 g/mol
Identifiers
CAS Registry Number
3871-99-6
SMILES
O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[K]
InChI Key
MYQVHPRJHDLQNH-UHFFFAOYSA-N
InChI
InChI=1S/C6HF13O3S.K/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22;/h(H,20,21,22);
Names and Synonyms
- Potassium Perfluorohexanesulfonate Synonym
- 1-Hexanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-, potassium salt (1:1) Synonym
- 1-Hexanesulfonic acid, tridecafluoro-, potassium salt Synonym
- 1-Hexanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-, potassium salt Synonym
- Tridecafluorohexanesulfonic acid potassium salt Synonym
- Potassium tridecafluorohexane-1-sulfonate Synonym
- Potassium perfluorohexanesulfonate Synonym
- Potassium (perfluorohexyl)sulfonate Synonym
- Potassium perfluoro-1-hexanesulfonate Synonym
- Tridecafluorohexane-1-sulfonic acid potassium salt Synonym
- Potassium tridecafluorohexan-1-sulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 439.21 g/mol | CAS Common Chemistry |
| 439.2099999999999 g/mol | RDKit | |
| 440.211 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6HF13O3S.K/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22;/h(H,20,21,22); | CAS Common Chemistry |
| InChI Key | InChIKey=MYQVHPRJHDLQNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Potassium perfluorohexanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 3.1897 | RDKit |
| Molar Refractivity | 48.09259999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 438.907588432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 439.21 g/mol. Edit any field — others recompute live.
