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Sodium Methyl Sulfate
CAS: 512-42-5 | CH4NaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
512-42-5
Molecular Formula:
CH4NaO4S
Molecular Weight:
135.09599999999998 g/mol
Names and Synonyms:
Sodium Methyl Sulfate
Methyl sulfate sodium salt
Sodium monomethylsulfate
Sodium methyl sulfate
Methyl sodium sulfate
Sulfuric acid, monomethyl ester, sodium salt
Sulfuric acid, monomethyl ester, sodium salt (1:1)
Identifiers:
SMILES:
COS(=O)(=O)O.[Na]
InChI:
InChI=1S/CH4O4S.Na/c1-5-6(2,3)4;/h1H3,(H,2,3,4);
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 | 135.10 g/mol | Legacy Database |
| cas-canonical-smile | [Na].O=S(=O)(O)OC None | Legacy Database |
| cas-inchi | InChI=1S/CH4O4S.Na/c1-5-6(2,3)4;/h1H3,(H,2,3,4); None | Legacy Database |
| cas-inchi-key | InChIKey=VJWFFRAUKLEPHS-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Sodium methyl sulfate None | Legacy Database |
| LogP | -0.9451999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.09599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.972798888 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 63.60000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.311599999999995 | RDKit |
