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Chlorosulfuric Acid, Methyl Ester
CAS: 812-01-1 | CH3ClO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
812-01-1
Molecular Formula:
CH3ClO3S
Molecular Weight:
130.552 g/mol
Names and Synonyms:
Chlorosulfuric Acid, Methyl Ester
Chlorosulfuric acid, methyl ester
Methyl chlorosulfate
Methyl chlorosulfonate
Chlorosulfonic acid, methyl ester
[(Chlorosulfonyl)oxy]methane
Identifiers:
SMILES:
COS(=O)(=O)Cl
InChI:
InChI=1S/CH3ClO3S/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 | 130.55 g/mol | Legacy Database |
| density | 1.49 g/cm³ | Legacy Database |
| cas-boiling-point | 134 °C None | Legacy Database |
| cas-canonical-smile | O=S(=O)(Cl)OC None | Legacy Database |
| cas-density | 1.492 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/CH3ClO3S/c1-5-6(2,3)4/h1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KNVLCWQKYHCADB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -70 °C None | Legacy Database |
| cas-name | Chlorosulfuric acid, methyl ester None | Legacy Database |
| LogP | 0.11640000000000006 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.552 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.949142636 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 | 21.781799999999993 | RDKit |
