Back to Search
Molecule
Ethanaminium, N,N,N-Triethyl-, 1,1,1-Trifluoromethanesulfonate (1:1)
CAS: 35895-69-3 · C9H20F3NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 35895-69-3
- Molecular Formula
- C9H20F3NO3S
- Molecular Mass
- 279.32 g/mol
Identifiers
CAS Registry Number
35895-69-3
SMILES
CC[N+](CC)(CC)CC.O=S(=O)([O-])C(F)(F)F
InChI Key
PUZYNDBTWXJXKN-UHFFFAOYSA-M
InChI
InChI=1S/C8H20N.CHF3O3S/c1-5-9(6-2,7-3)8-4;2-1(3,4)8(5,6)7/h5-8H2,1-4H3;(H,5,6,7)/q+1;/p-1
Names and Synonyms
- Ethanaminium, N,N,N-Triethyl-, 1,1,1-Trifluoromethanesulfonate (1:1) Systematic Name
- Ethanaminium, N,N,N-triethyl-, 1,1,1-trifluoromethanesulfonate (1:1) Synonym
- Ethanaminium, N,N,N-triethyl-, salt with trifluoromethanesulfonic acid (1:1) Synonym
- Methanesulfonic acid, trifluoro-, ion(1-), N,N,N-triethylethanaminium Synonym
- Tetraethylammonium trifluoromethanesulfonate Synonym
- Tetraethylammonium perfluoromethylsulfonate Synonym
- Tetraethylammonium triflate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.32 g/mol | CAS Common Chemistry |
| 279.32399999999996 g/mol | RDKit | |
| 279.324 g/mol | RDKit | |
| 279.317 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)([O-])C(F)(F)F.CC[N+](CC)(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H20N.CHF3O3S/c1-5-9(6-2,7-3)8-4;2-1(3,4)8(5,6)7/h5-8H2,1-4H3;(H,5,6,7)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=PUZYNDBTWXJXKN-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Ethanaminium, N,N,N-triethyl-, 1,1,1-trifluoromethanesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.2 Ų | RDKit |
| LogP | 1.9342000000000004 | RDKit |
| 1.9342 | RDKit | |
| Molar Refractivity | 58.176600000000036 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 279.11159915999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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
Convert
Quick conversion
MW = 279.32 g/mol. Edit any field — others recompute live.
