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Molecule
Methanesulfonic Acid, 1,1,1-Trichloro-, 2,2,2-Trifluoroethyl Ester
CAS: 23199-56-6 · C3H2Cl3F3O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23199-56-6
- Molecular Formula
- C3H2Cl3F3O3S
- Molecular Mass
- 281.47 g/mol
Identifiers
CAS Registry Number
23199-56-6
SMILES
O=S(=O)(OCC(F)(F)F)C(Cl)(Cl)Cl
InChI Key
GOIWZZQXWJVDOG-UHFFFAOYSA-N
InChI
InChI=1S/C3H2Cl3F3O3S/c4-3(5,6)13(10,11)12-1-2(7,8)9/h1H2
Names and Synonyms
- Methanesulfonic Acid, 1,1,1-Trichloro-, 2,2,2-Trifluoroethyl Ester Systematic Name
- Methanesulfonic acid, 1,1,1-trichloro-, 2,2,2-trifluoroethyl ester Synonym
- Methanesulfonic acid, trichloro-, 2,2,2-trifluoroethyl ester Synonym
- Ethanol, 2,2,2-trifluoro-, trichloromethanesulfonate Synonym
- 2,2,2-Trifluoroethyl trichloromethanesulfonate Synonym
- 2,2,2-Trifluoroethyl trichloromethanesulphonat Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.47 g/mol | CAS Common Chemistry |
| 281.466 g/mol | RDKit | |
| 281.45 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(OCC(F)(F)F)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3H2Cl3F3O3S/c4-3(5,6)13(10,11)12-1-2(7,8)9/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GOIWZZQXWJVDOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methanesulfonic acid, 1,1,1-trichloro-, 2,2,2-trifluoroethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.2228000000000003 | RDKit |
| 2.2228 | RDKit | |
| Molar Refractivity | 41.216800000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 279.874232624 g/mol | RDKit |
| Boiling Point | 84-86.8 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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 = 281.47 g/mol. Edit any field — others recompute live.
