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Molecule
Sodium Allylsulfonate
CAS: 2495-39-8 · C3H6NaO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2495-39-8
- Molecular Formula
- C3H6NaO3S
- Molecular Mass
- 145.14 g/mol
Identifiers
CAS Registry Number
2495-39-8
SMILES
C=CCS(=O)(=O)O.[Na]
InChI Key
JKZKYQUHZYRRFC-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O3S.Na/c1-2-3-7(4,5)6;/h2H,1,3H2,(H,4,5,6);
Names and Synonyms
- Sodium Allylsulfonate Common Name
- 2-Propene-1-sulfonic acid, sodium salt (1:1) Synonym
- 2-Propene-1-sulfonic acid, sodium salt Synonym
- Sodium allylsulfonate Synonym
- Sodium 2-propene-1-sulfonate Synonym
- Sodium 1-propene-3-sulfonate Synonym
- Allylsulfonic acid, sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.14 g/mol | CAS Common Chemistry |
| 145.13499999999996 g/mol | RDKit | |
| 145.135 g/mol | RDKit | |
| 146.136 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O3S.Na/c1-2-3-7(4,5)6;/h2H,1,3H2,(H,4,5,6); | CAS Common Chemistry |
| InChI Key | InChIKey=JKZKYQUHZYRRFC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242 °C (decomp) | CAS Common Chemistry |
| Name | Sodium allylsulfonate | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | -0.32060000000000005 | RDKit |
| -0.3206 | RDKit | |
| Molar Refractivity | 32.36659999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 144.993534332 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 145.14 g/mol. Edit any field — others recompute live.
