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Methanesulfonyl Fluoride
CAS: 558-25-8 | CH3FO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
558-25-8
Molecular Formula:
CH3FO2S
Molecular Weight:
98.09800000000001 g/mol
Names and Synonyms:
Methanesulfonyl Fluoride
Methanesulfonyl fluoride
Fumette
MSF
Fluoro methyl sulfone
Mesyl fluoride
Methylsulfonyl fluoride
Identifiers:
SMILES:
CS(=O)(=O)F
InChI:
InChI=1S/CH3FO2S/c1-5(2,3)4/h1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 98.09800000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 97.983778556 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 34.14 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.08449999999999991 | RDKit |
| molecular_mass | 98.10 g/mol | Legacy Database |
| density | 1.35 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methanesulfonyl_fluoride None | Legacy Database |
| cas-boiling-point | 123-124 °C None | Legacy Database |
| cas-canonical-smile | O=S(=O)(F)C None | Legacy Database |
| cas-density | 1.3470 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/CH3FO2S/c1-5(2,3)4/h1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KNWQLFOXPQZGPX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Methanesulfonyl fluoride None | Legacy Database |
| wikipedia-name | Methanesulfonyl fluoride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 15.951800000000002 | RDKit |
