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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 Mass:
135.10 g/mol
Names and Synonyms:
Sodium Methyl Sulfate
Sulfuric acid, monomethyl ester, sodium salt (1:1)
Sulfuric acid, monomethyl ester, sodium salt
Methyl sodium sulfate
Sodium methyl sulfate
Sodium monomethylsulfate
Methyl sulfate sodium salt
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.10 g/mol | CAS Common Chemistry |
| 135.09599999999998 g/mol | RDKit | |
| 134.972798888 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)OC | CAS Common Chemistry |
| InChI | InChI=1S/CH4O4S.Na/c1-5-6(2,3)4;/h1H3,(H,2,3,4); | CAS Common Chemistry |
| InChI Key | InChIKey=VJWFFRAUKLEPHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium methyl sulfate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | -0.9451999999999998 | RDKit |
| Molar Refractivity | 24.311599999999995 | RDKit |
