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Molecule
1,2-Oxathietane, 3,4,4-Trifluoro-3-(Trifluoromethyl)-, 2,2-Dioxide
CAS: 773-15-9 · C3F6O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 773-15-9
- Molecular Formula
- C3F6O3S
- Molecular Mass
- 230.09 g/mol
Identifiers
CAS Registry Number
773-15-9
SMILES
O=S1(=O)OC(F)(F)C1(F)C(F)(F)F
InChI Key
NRSBEUZIEWSRKT-UHFFFAOYSA-N
InChI
InChI=1S/C3F6O3S/c4-1(2(5,6)7)3(8,9)12-13(1,10)11
Names and Synonyms
- 1,2-Oxathietane, 3,4,4-Trifluoro-3-(Trifluoromethyl)-, 2,2-Dioxide Synonym
- 1,2-Oxathietane, 3,4,4-trifluoro-3-(trifluoromethyl)-, 2,2-dioxide Synonym
- 2-Propanesulfonic acid, 1,1,1,2,3,3-hexafluoro-3-hydroxy-, β-sultone Synonym
- 3-(Trifluoromethyl)-3,4,4-trifluoro-1-oxa-2-thiacyclobutane 2,2-dioxide Synonym
- 3,4,4-Trifluoro-3-(trifluoromethyl)-1,2-oxathietane 2,2-dioxide Synonym
- 1,2,2-Trifluoro-2-hydroxy-1-(trifluoromethyl)ethanesulfonic acid sultone Synonym
- 3,4,4-Trifluoro-3-(trifluoromethyl)oxathietane 2,2-dioxide Synonym
- 3,4,4-Trifluoro-3-(trifluoromethyl)-1,2λ6-oxathietane-2,2-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.09 g/mol | CAS Common Chemistry |
| 230.08499999999995 g/mol | RDKit | |
| 230.085 g/mol | RDKit | |
| 230.078 g/mol | chempirical lib | |
| Density | 1.67 g/cm³ | CAS Common Chemistry |
| 1.6670 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 42-43 °C | CAS Common Chemistry |
| Canonical SMILES | O=S1(=O)OC(F)(F)C1(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C3F6O3S/c4-1(2(5,6)7)3(8,9)12-13(1,10)11 | CAS Common Chemistry |
| InChI Key | InChIKey=NRSBEUZIEWSRKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Oxathietane, 3,4,4-trifluoro-3-(trifluoromethyl)-, 2,2-dioxide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.1673 | RDKit |
| Molar Refractivity | 24.8458 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 229.94723418 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 |
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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 = 230.09 g/mol; density = 1.670 g/mL. Edit any field — others recompute live.
