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Molecule
2-[2-(2,2,2-Trifluoroethoxy)Phenoxy]Ethyl Methanesulfonate
CAS: 160969-03-9 · C11H13F3O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 160969-03-9
- Molecular Formula
- C11H13F3O5S
- Molecular Mass
- 314.28 g/mol
Identifiers
CAS Registry Number
160969-03-9
SMILES
CS(=O)(=O)OCCOc1ccccc1OCC(F)(F)F
InChI Key
HOJMCBMXHWZNKX-UHFFFAOYSA-N
InChI
InChI=1S/C11H13F3O5S/c1-20(15,16)19-7-6-17-9-4-2-3-5-10(9)18-8-11(12,13)14/h2-5H,6-8H2,1H3
Names and Synonyms
- 2-[2-(2,2,2-Trifluoroethoxy)Phenoxy]Ethyl Methanesulfonate Synonym
- Ethanol, 2-[2-(2,2,2-trifluoroethoxy)phenoxy]-, 1-methanesulfonate Synonym
- Ethanol, 2-[2-(2,2,2-trifluoroethoxy)phenoxy]-, methanesulfonate Synonym
- 2-[2-(2,2,2-Trifluoroethoxy)phenoxy]ethyl methanesulfonate Synonym
- 2-[2-(2,2,2-Trifluoroethyloxy)phenoxy]ethyl methanesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.28 g/mol | CAS Common Chemistry |
| 314.281 g/mol | RDKit | |
| 314.274 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(OCCOC=1C=CC=CC1OCC(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13F3O5S/c1-20(15,16)19-7-6-17-9-4-2-3-5-10(9)18-8-11(12,13)14/h2-5H,6-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HOJMCBMXHWZNKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[2-(2,2,2-Trifluoroethoxy)phenoxy]ethyl methanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.83000000000001 Ų | RDKit |
| 61.83 Ų | RDKit | |
| LogP | 1.9827000000000001 | RDKit |
| 1.9827 | RDKit | |
| Molar Refractivity | 64.28280000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 314.04357917600004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 314.28 g/mol. Edit any field — others recompute live.
