Back to Search
Trimethylsilyl Trifluoromethanesulfonate
CAS: 27607-77-8 | C4H9F3O3SSi
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27607-77-8
Molecular Formula:
C4H9F3O3SSi
Molecular Mass:
222.26 g/mol
Names and Synonyms:
Trimethylsilyl Trifluoromethanesulfonate
Methanesulfonic acid, 1,1,1-trifluoro-, trimethylsilyl ester
Methanesulfonic acid, trifluoro-, trimethylsilyl ester
Silanol, trimethyl-, trifluoromethanesulfonate
Trimethylsilyl trifluoromethanesulfonate
Trimethylsilyl trifluoromethylsulfonate
Trimethylsilyl triflate
Trimethylsilanol trifluoromethanesulfonate
Trifluoromethanesulfonic acid trimethylsilyl ester
Trimethylsilyl trfluoromethanesulfonate
TMSOTf
Identifiers:
SMILES:
C[Si](C)(C)OS(=O)(=O)C(F)(F)F
InChI:
InChI=1S/C4H9F3O3SSi/c1-12(2,3)10-11(8,9)4(5,6)7/h1-3H3
Key Properties
Boiling Point
140 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.23 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 | 222.26 g/mol | CAS Common Chemistry |
| 222.25999999999993 g/mol | RDKit | |
| 221.999376338 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.225 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trimethylsilyl_trifluoromethanesulfonate | CAS Common Chemistry |
| Boiling Point | 140 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O[Si](C)(C)C)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4H9F3O3SSi/c1-12(2,3)10-11(8,9)4(5,6)7/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FTVLMFQEYACZNP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Trimethylsilyl triflate | CAS Common Chemistry |
| Trimethylsilyl trifluoromethanesulfonate | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.6875 | RDKit |
| Molar Refractivity | 39.40580000000002 | RDKit |
