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Molecule
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
Identifiers
CAS Registry Number
27607-77-8
SMILES
C[Si](C)(C)OS(=O)(=O)C(F)(F)F
InChI Key
FTVLMFQEYACZNP-UHFFFAOYSA-N
InChI
InChI=1S/C4H9F3O3SSi/c1-12(2,3)10-11(8,9)4(5,6)7/h1-3H3
Names and Synonyms
- Trimethylsilyl Trifluoromethanesulfonate Common Name
- Methanesulfonic acid, 1,1,1-trifluoro-, trimethylsilyl ester Synonym
- Methanesulfonic acid, trifluoro-, trimethylsilyl ester Synonym
- Silanol, trimethyl-, trifluoromethanesulfonate Synonym
- Trimethylsilyl trifluoromethanesulfonate Synonym
- Trimethylsilyl trifluoromethylsulfonate Synonym
- Trimethylsilyl triflate Synonym
- Trimethylsilanol trifluoromethanesulfonate Synonym
- Trifluoromethanesulfonic acid trimethylsilyl ester Synonym
- Trimethylsilyl trfluoromethanesulfonate Synonym
- TMSOTf Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.26 g/mol | CAS Common Chemistry |
| 222.25999999999993 g/mol | RDKit | |
| 222.253 g/mol | chempirical lib | |
| 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 |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | 1.6875 | RDKit |
| Molar Refractivity | 39.40580000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 221.999376338 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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.
External Resources
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MW = 222.26 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
