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Sodium Allylsulfonate
CAS: 2495-39-8 | C3H6NaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2495-39-8
Molecular Formula:
C3H6NaO3S
Molecular Weight:
145.13499999999996 g/mol
Names and Synonyms:
Sodium Allylsulfonate
Allylsulfonic acid, sodium salt
Sodium 1-propene-3-sulfonate
Sodium 2-propene-1-sulfonate
Sodium allylsulfonate
2-Propene-1-sulfonic acid, sodium salt
2-Propene-1-sulfonic acid, sodium salt (1:1)
Identifiers:
SMILES:
C=CCS(=O)(=O)O.[Na]
InChI:
InChI=1S/C3H6O3S.Na/c1-2-3-7(4,5)6;/h2H,1,3H2,(H,4,5,6);
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 145.13499999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.993534332 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.32060000000000005 | RDKit |
| molecular_mass | 145.14 g/mol | Legacy Database |
| cas-canonical-smile | [Na].O=S(=O)(O)CC=C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6O3S.Na/c1-2-3-7(4,5)6;/h2H,1,3H2,(H,4,5,6); None | Legacy Database |
| cas-inchi-key | InChIKey=JKZKYQUHZYRRFC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 242 °C (decomp) None | Legacy Database |
| cas-name | Sodium allylsulfonate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.36659999999999 | RDKit |
