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Trifluoromethanesulfonyl Fluoride
CAS: 335-05-7 | CF4O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
335-05-7
Molecular Formula:
CF4O2S
Molecular Weight:
152.06799999999998 g/mol
Names and Synonyms:
Trifluoromethanesulfonyl Fluoride
Methanesulfonyl fluoride, trifluoro-
Trifluoromethanesulfonyl fluoride
Trifluoromethylsulfonyl fluoride
Perfluoromethanesulfonyl fluoride
Identifiers:
SMILES:
O=S(=O)(F)C(F)(F)F
InChI:
InChI=1S/CF4O2S/c2-1(3,4)8(5,6)7
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | cas-inchi-key | InChIKey=SLVAEVYIJHDKRO-UHFFFAOYSA-N | Legacy Database |
| cas-name | Trifluoromethanesulfonyl fluoride | Legacy Database | |
| LogP | 0.8055000000000001 | RDKit | |
| molecular_mass | 152.07 g/mol | Legacy Database | |
| cas-boiling-point | -21.7 °C | Legacy Database | |
| cas-canonical-smile | O=S(=O)(F)C(F)(F)F | Legacy Database | |
| cas-inchi | InChI=1S/CF4O2S/c2-1(3,4)8(5,6)7 | Legacy Database | |
| Molecular | Molecular Weight | 152.06799999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.95551312 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 34.14 Ų | RDKit |
| Molar | Molar Refractivity | 16.082800000000002 | RDKit |
