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Molecule
2-Propanol, 1,1,1,3,3,3-Hexafluoro-, 2-(4-Methylbenzenesulfonate)
CAS: 67674-48-0 · C10H8F6O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67674-48-0
- Molecular Formula
- C10H8F6O3S
- Molecular Mass
- 322.23 g/mol
Identifiers
CAS Registry Number
67674-48-0
SMILES
Cc1ccc(S(=O)(=O)OC(C(F)(F)F)C(F)(F)F)cc1
InChI Key
QGSVBFAODCJVIZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H8F6O3S/c1-6-2-4-7(5-3-6)20(17,18)19-8(9(11,12)13)10(14,15)16/h2-5,8H,1H3
Names and Synonyms
- 2-Propanol, 1,1,1,3,3,3-Hexafluoro-, 2-(4-Methylbenzenesulfonate) Synonym
- 2-Propanol, 1,1,1,3,3,3-hexafluoro-, 2-(4-methylbenzenesulfonate) Synonym
- 2-Propanol, 1,1,1,3,3,3-hexafluoro-, 4-methylbenzenesulfonate Synonym
- 2,2,2-Trifluoro-1-(trifluoromethyl)ethyl tosylate Synonym
- NSC 179424 Synonym
- 1,1,1,3,3,3-Hexafluoropropan-2-yl p-toluenesulfonate Synonym
- 1,1,1,3,3,3-Hexafluoro-2-propyl tosylate Synonym
- 1,1,1,3,3,3-Hexafluoropropan-2-yl 4-methylbenzene-1-sulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.23 g/mol | CAS Common Chemistry |
| 322.22599999999994 g/mol | RDKit | |
| 322.226 g/mol | RDKit | |
| 322.219 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(OC(C(F)(F)F)C(F)(F)F)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H8F6O3S/c1-6-2-4-7(5-3-6)20(17,18)19-8(9(11,12)13)10(14,15)16/h2-5,8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QGSVBFAODCJVIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Propanol, 1,1,1,3,3,3-hexafluoro-, 2-(4-methylbenzenesulfonate) | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 3.193520000000002 | RDKit |
| 3.1935 | RDKit | |
| Molar Refractivity | 55.347800000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 322.009834436 g/mol | RDKit |
| Boiling Point | 133.5-134 °C @ 30 Torr | CAS Common Chemistry |
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 = 322.23 g/mol. Edit any field — others recompute live.
