Back to Search
Molecule
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
Identifiers
CAS Registry Number
824-79-3
SMILES
Cc1ccc(S(=O)O)cc1.[Na]
InChI Key
RGZQXXDYDJKKQA-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O2S.Na/c1-6-2-4-7(5-3-6)10(8)9;/h2-5H,1H3,(H,8,9);
Names and Synonyms
- Sodium P-Toluenesulfinate Synonym
- Benzenesulfinic acid, 4-methyl-, sodium salt (1:1) Synonym
- p-Toluenesulfinic acid, sodium salt Synonym
- Benzenesulfinic acid, 4-methyl-, sodium salt Synonym
- Sodium p-toluenesulfinate Synonym
- Sodium 4-methylbenzenesulfinate Synonym
- Sodium p-tolylsulfinate Synonym
- Sodium 4-toluenesulfinate Synonym
- Sodium p-methylbenzenesulfinate Synonym
- 4-Methylbenzenesulfinic acid sodium salt Synonym
- NSC 4871 Synonym
- NSC 9077 Synonym
- Sodium p-toluenesulfinite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.20 g/mol | CAS Common Chemistry |
| 179.19600000000003 g/mol | RDKit | |
| 179.196 g/mol | RDKit | |
| 180.197 g/mol | chempirical lib | |
| 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 |
| 1.1948 | RDKit | |
| Molar Refractivity | 45.97020000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 179.014269776 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 179.20 g/mol. Edit any field — others recompute live.
