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Molecule
Ethyl 1,1,1-Trifluoromethanesulfonate
CAS: 425-75-2 · C3H5F3O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 425-75-2
- Molecular Formula
- C3H5F3O3S
- Molecular Mass
- 178.13 g/mol
Identifiers
CAS Registry Number
425-75-2
SMILES
CCOS(=O)(=O)C(F)(F)F
InChI Key
UVECLJDRPFNRRQ-UHFFFAOYSA-N
InChI
InChI=1S/C3H5F3O3S/c1-2-9-10(7,8)3(4,5)6/h2H2,1H3
Names and Synonyms
- Ethyl 1,1,1-Trifluoromethanesulfonate Synonym
- Methanesulfonic acid, 1,1,1-trifluoro-, ethyl ester Synonym
- Methanesulfonic acid, trifluoro-, ethyl ester Synonym
- Ethyl 1,1,1-trifluoromethanesulfonate Synonym
- Ethyl trifluoromethanesulfonate Synonym
- Ethyl triflate Synonym
- Ethyl trifluoromethylsulfonate Synonym
- Trifluoromethanesulfonic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.13 g/mol | CAS Common Chemistry |
| 178.13099999999997 g/mol | RDKit | |
| 178.131 g/mol | RDKit | |
| 178.124 g/mol | chempirical lib | |
| Boiling Point | 115 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(OCC)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C3H5F3O3S/c1-2-9-10(7,8)3(4,5)6/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UVECLJDRPFNRRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 1,1,1-trifluoromethanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 0.8725000000000002 | RDKit |
| 0.8725 | RDKit | |
| Molar Refractivity | 26.600799999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 177.99114968 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.
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MW = 178.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5F3O3S.
