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Sodium P-Toluenesulfinate
CAS: 824-79-3 | C7H8NaO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
824-79-3
Molecular Formula:
C7H8NaO2S
Molecular Mass:
179.20 g/mol
Names and Synonyms:
Sodium P-Toluenesulfinate
Benzenesulfinic acid, 4-methyl-, sodium salt (1:1)
p-Toluenesulfinic acid, sodium salt
Benzenesulfinic acid, 4-methyl-, sodium salt
Sodium p-toluenesulfinate
Sodium 4-methylbenzenesulfinate
Sodium p-tolylsulfinate
Sodium 4-toluenesulfinate
Sodium p-methylbenzenesulfinate
4-Methylbenzenesulfinic acid sodium salt
NSC 4871
NSC 9077
Sodium p-toluenesulfinite
Identifiers:
SMILES:
Cc1ccc(S(=O)O)cc1.[Na]
InChI:
InChI=1S/C7H8O2S.Na/c1-6-2-4-7(5-3-6)10(8)9;/h2-5H,1H3,(H,8,9);
Key Properties
Melting Point
>290 °C (decomp)
CAS Common Chemistry
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 | 179.20 g/mol | CAS Common Chemistry |
| 179.19600000000003 g/mol | RDKit | |
| 179.014269776 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O2S.Na/c1-6-2-4-7(5-3-6)10(8)9;/h2-5H,1H3,(H,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=RGZQXXDYDJKKQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >290 °C (decomp) | CAS Common Chemistry |
| Name | Sodium p-toluenesulfinate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.19482 | RDKit |
| Molar Refractivity | 45.97020000000001 | RDKit |
