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Triethylsilyl 1,1,1-Trifluoromethanesulfonate
CAS: 79271-56-0 | C7H15F3O3SSi
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79271-56-0
Molecular Formula:
C7H15F3O3SSi
Molecular Mass:
264.34 g/mol
Names and Synonyms:
Triethylsilyl 1,1,1-Trifluoromethanesulfonate
Methanesulfonic acid, 1,1,1-trifluoro-, triethylsilyl ester
Methanesulfonic acid, trifluoro-, triethylsilyl ester
Triethylsilyl 1,1,1-trifluoromethanesulfonate
Triethylsilyl triflate
Triethylsilyl trifluoromethanesulfonate
Trifluoromethanesulfonic acid triethylsilyl ester
Identifiers:
SMILES:
CC[Si](CC)(CC)OS(=O)(=O)C(F)(F)F
InChI:
InChI=1S/C7H15F3O3SSi/c1-4-15(5-2,6-3)13-14(11,12)7(8,9)10/h4-6H2,1-3H3
Key Properties
Boiling Point
85-86 °C @ Press: 12 Torr
CAS Common Chemistry
Density
1.17 g/cm³
CAS Common Chemistry
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 | 264.34 g/mol | CAS Common Chemistry |
| 264.34099999999995 g/mol | RDKit | |
| 264.04632653000004 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.169 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 85-86 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O[Si](CC)(CC)CC)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H15F3O3SSi/c1-4-15(5-2,6-3)13-14(11,12)7(8,9)10/h4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=STMPXDBGVJZCEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Triethylsilyl 1,1,1-trifluoromethanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 2.857800000000001 | RDKit |
| Molar Refractivity | 53.25680000000003 | RDKit |
