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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
Names and Synonyms:
Sodium Methallylsulfonate
2-Propene-1-sulfonic acid, 2-methyl-, sodium salt (1:1)
2-Propene-1-sulfonic acid, 2-methyl-, sodium salt
Sodium methallylsulfonate
Sodium 2-methyl-2-propene-1-sulfonate
Methallylsulfonic acid sodium salt
Sodium 2-methyl-2-propenesulfonate
2-Methyl-2-propene-1-sulfonic acid sodium salt
Geropon MLS/A
SMAS
Identifiers:
SMILES:
C=C(C)CS(=O)(=O)O.[Na]
InChI:
InChI=1S/C4H8O3S.Na/c1-4(2)3-8(5,6)7;/h1,3H2,2H3,(H,5,6,7);
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 | 159.16 g/mol | CAS Common Chemistry |
| 159.162 g/mol | RDKit | |
| 159.009184396 g/mol | RDKit | |
| 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 |
| LogP | 0.06950000000000006 | RDKit |
| Molar Refractivity | 36.983599999999996 | RDKit |
