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Molecule
Sodium Methallylsulfonate
CAS: 1561-92-8 · C4H8NaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1561-92-8
- Molecular Formula
- C4H8NaO3S
- Molecular Mass
- 159.16 g/mol
Identifiers
CAS Registry Number
1561-92-8
SMILES
C=C(C)CS(=O)(=O)O.[Na]
InChI Key
JLTXCMGMFWIRAW-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O3S.Na/c1-4(2)3-8(5,6)7;/h1,3H2,2H3,(H,5,6,7);
Names and Synonyms
- Sodium Methallylsulfonate Synonym
- 2-Propene-1-sulfonic acid, 2-methyl-, sodium salt (1:1) Synonym
- 2-Propene-1-sulfonic acid, 2-methyl-, sodium salt Synonym
- Sodium methallylsulfonate Synonym
- Sodium 2-methyl-2-propene-1-sulfonate Synonym
- Methallylsulfonic acid sodium salt Synonym
- Sodium 2-methyl-2-propenesulfonate Synonym
- 2-Methyl-2-propene-1-sulfonic acid sodium salt Synonym
- Geropon MLS/A Synonym
- SMAS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.16 g/mol | CAS Common Chemistry |
| 159.162 g/mol | RDKit | |
| 160.163 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CC(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O3S.Na/c1-4(2)3-8(5,6)7;/h1,3H2,2H3,(H,5,6,7); | CAS Common Chemistry |
| InChI Key | InChIKey=JLTXCMGMFWIRAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium methallylsulfonate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 0.06950000000000006 | RDKit |
| 0.0695 | RDKit | |
| Molar Refractivity | 36.983599999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 159.009184396 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 159.16 g/mol. Edit any field — others recompute live.
