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Molecule
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
Identifiers
CAS Registry Number
35895-70-6
SMILES
CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])C(F)(F)F
InChI Key
YNJQKNVVBBIPBA-UHFFFAOYSA-M
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
Names and Synonyms
- Tetrabutylammonium Trifluoromethanesulfonate Common Name
- 1-Butanaminium, N,N,N-tributyl-, trifluoromethanesulfonate (1:1) Synonym
- 1-Butanaminium, N,N,N-tributyl-, salt with trifluoromethanesulfonic acid (1:1) Synonym
- Methanesulfonic acid, trifluoro-, ion(1-), N,N,N-tributyl-1-butanaminium Synonym
- Tetrabutylammonium trifluoromethanesulfonate Synonym
- Tetrabutylammonium triflate Synonym
- Tetrabutylammonium trifluoromethylsulfonate Synonym
- Tetra-n-butylammonium trifluoromethanesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 391.54 g/mol | CAS Common Chemistry |
| 391.53999999999996 g/mol | RDKit | |
| 391.533 g/mol | chempirical lib | |
| 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 |
| 5.055 | RDKit | |
| Molar Refractivity | 95.11260000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 391.23679967199996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| 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 = 391.54 g/mol. Edit any field — others recompute live.
