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Molecule
Tetraethylammonium Perfluorooctanesulfonate
CAS: 56773-42-3 · C16H20F17NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56773-42-3
- Molecular Formula
- C16H20F17NO3S
- Molecular Mass
- 629.37 g/mol
Identifiers
CAS Registry Number
56773-42-3
SMILES
CC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
JHDXAQHGAJXNBY-UHFFFAOYSA-M
InChI
InChI=1S/C8HF17O3S.C8H20N/c9-1(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;1-5-9(6-2,7-3)8-4/h(H,26,27,28);5-8H2,1-4H3/q;+1/p-1
Names and Synonyms
- Tetraethylammonium Perfluorooctanesulfonate Synonym
- Ethanaminium, N,N,N-triethyl-, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-1-octanesulfonate (1:1) Synonym
- Ethanaminium, N,N,N-triethyl-, salt with 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-1-octanesulfonic acid (1:1) Synonym
- 1-Octanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-, ion(1-), N,N,N-triethylethanaminium Synonym
- Fluortensid FT 248 Synonym
- Tetraethylammonium perfluorooctanesulfonate Synonym
- Tetraethylammonium heptadecafluorooctanesulfonate Synonym
- Tetraethylammonium perfluorooctylsulfonate Synonym
- Tetraethylammonium n-perfluorooctanesulfonate Synonym
- Perfluorooctanesulfonic acid, tetraethylammonium salt Synonym
- Tetraethylammonium perfluoro-1-octanesulfonate Synonym
- FT 248 Synonym
- Bayowet 248 Synonym
- Bayowet FT 448 Synonym
- Ankor F Synonym
- Bayowet FT 248 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 629.37 g/mol | CAS Common Chemistry |
| 629.3730000000002 g/mol | RDKit | |
| 629.373 g/mol | RDKit | |
| 629.366 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CC[N+](CC)(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8HF17O3S.C8H20N/c9-1(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;1-5-9(6-2,7-3)8-4/h(H,26,27,28);5-8H2,1-4H3/q;+1/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=JHDXAQHGAJXNBY-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Tetraethylammonium perfluorooctanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.2 Ų | RDKit |
| LogP | 6.381300000000005 | RDKit |
| 6.3813 | RDKit | |
| Molar Refractivity | 92.80560000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 629.08924424 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 |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 629.37 g/mol. Edit any field — others recompute live.
