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Methyl Fluorosulfonate
CAS: 421-20-5 | CH3FO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
421-20-5
Molecular Formula:
CH3FO3S
Molecular Weight:
114.097 g/mol
Names and Synonyms:
Methyl Fluorosulfonate
[(Fluorosulfonyl)oxy]methane
Magic Methyl
Methyl fluorosulfonate
Methyl fluosulfonate
Methyl fluorosulfate
Fluorosulfuric acid, methyl ester
Sulfuryl fluoride, methyl ester
Identifiers:
SMILES:
COS(=O)(=O)F
InChI:
InChI=1S/CH3FO3S/c1-5-6(2,3)4/h1H3
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 |
|---|
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 114.10 g/mol | Legacy Database |
| density | 1.43 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methyl_fluorosulfonate None | Legacy Database |
| cas-boiling-point | 93 °C None | Legacy Database |
| cas-canonical-smile | O=S(=O)(F)OC None | Legacy Database |
| cas-density | 1.427 g/cm3 @ Temp: 16 °C None | Legacy Database |
| cas-inchi | InChI=1S/CH3FO3S/c1-5-6(2,3)4/h1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MBXNQZHITVCSLJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -95 °C None | Legacy Database |
| cas-name | Sulfuryl fluoride, methyl ester None | Legacy Database |
| wikipedia-name | Methyl fluorosulfonate None | Legacy Database |
| LogP | -0.15289999999999992 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.097 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.97869317600001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.0368 | RDKit |
