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Molecule
Methyl Trifluoromethanesulfonate
CAS: 333-27-7 · C2H3F3O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 333-27-7
- Molecular Formula
- C2H3F3O3S
- Molecular Mass
- 164.10 g/mol
Identifiers
CAS Registry Number
333-27-7
SMILES
COS(=O)(=O)C(F)(F)F
InChI Key
OIRDBPQYVWXNSJ-UHFFFAOYSA-N
InChI
InChI=1S/C2H3F3O3S/c1-8-9(6,7)2(3,4)5/h1H3
Names and Synonyms
- Methyl Trifluoromethanesulfonate Common Name
- Methanesulfonic acid, 1,1,1-trifluoro-, methyl ester Synonym
- Methanesulfonic acid, trifluoro-, methyl ester Synonym
- Methyl trifluoromethanesulfonate Synonym
- Methyl triflate Synonym
- Trifluoromethanesulfonic acid methyl ester Synonym
- NSC 270679 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.10 g/mol | CAS Common Chemistry |
| 164.10399999999998 g/mol | RDKit | |
| 164.104 g/mol | RDKit | |
| 164.097 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_trifluoromethanesulfonate | CAS Common Chemistry |
| Boiling Point | 99 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(OC)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C2H3F3O3S/c1-8-9(6,7)2(3,4)5/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OIRDBPQYVWXNSJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl triflate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 0.48240000000000005 | RDKit |
| 0.4824 | RDKit | |
| Molar Refractivity | 21.983799999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 163.975499616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 164.10 g/mol. Edit any field — others recompute live.
