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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 Mass:
114.10 g/mol
Names and Synonyms:
Methyl Fluorosulfonate
Sulfuryl fluoride, methyl ester
Fluorosulfuric acid, methyl ester
Methyl fluorosulfate
Methyl fluosulfonate
Methyl fluorosulfonate
Magic Methyl
[(Fluorosulfonyl)oxy]methane
Identifiers:
SMILES:
COS(=O)(=O)F
InChI:
InChI=1S/CH3FO3S/c1-5-6(2,3)4/h1H3
Key Properties
Boiling Point
93 °C
CAS Common Chemistry
Melting Point
-95 °C
CAS Common Chemistry
Density
1.43 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.10 g/mol | CAS Common Chemistry |
| 114.097 g/mol | RDKit | |
| 113.97869317600001 g/mol | RDKit | |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.427 g/cm3 @ Temp: 16 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_fluorosulfonate | CAS Common Chemistry |
| Boiling Point | 93 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(F)OC | CAS Common Chemistry |
| InChI | InChI=1S/CH3FO3S/c1-5-6(2,3)4/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MBXNQZHITVCSLJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -95 °C | CAS Common Chemistry |
| Name | Sulfuryl fluoride, methyl ester | CAS Common Chemistry |
| Methyl fluorosulfonate | CAS Common Chemistry | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | -0.15289999999999992 | RDKit |
| Molar Refractivity | 17.0368 | RDKit |
