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Tetrabutylammonium Trifluoromethanesulfonate
CAS: 35895-70-6 | C17H36F3NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35895-70-6
Molecular Formula:
C17H36F3NO3S
Molecular Mass:
391.54 g/mol
Names and Synonyms:
Tetrabutylammonium Trifluoromethanesulfonate
1-Butanaminium, N,N,N-tributyl-, trifluoromethanesulfonate (1:1)
1-Butanaminium, N,N,N-tributyl-, salt with trifluoromethanesulfonic acid (1:1)
Methanesulfonic acid, trifluoro-, ion(1-), N,N,N-tributyl-1-butanaminium
Tetrabutylammonium trifluoromethanesulfonate
Tetrabutylammonium triflate
Tetrabutylammonium trifluoromethylsulfonate
Tetra-n-butylammonium trifluoromethanesulfonate
Identifiers:
SMILES:
CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])C(F)(F)F
InChI:
InChI=1S/C16H36N.CHF3O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3,4)8(5,6)7/h5-16H2,1-4H3;(H,5,6,7)/q+1;/p-1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 391.54 g/mol | CAS Common Chemistry |
| 391.53999999999996 g/mol | RDKit | |
| 391.23679967199996 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)([O-])C(F)(F)F.CCCC[N+](CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H36N.CHF3O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3,4)8(5,6)7/h5-16H2,1-4H3;(H,5,6,7)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=YNJQKNVVBBIPBA-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Tetrabutylammonium trifluoromethanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.2 Ų | RDKit |
| LogP | 5.055000000000005 | RDKit |
| Molar Refractivity | 95.11260000000007 | RDKit |
