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Molecule
Sodium Benzenesulfinate
CAS: 873-55-2 · C6H6NaO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 873-55-2
- Molecular Formula
- C6H6NaO2S
- Molecular Mass
- 165.17 g/mol
Identifiers
CAS Registry Number
873-55-2
SMILES
O=S(O)c1ccccc1.[Na]
InChI Key
RWDJJOUSDATHMI-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O2S.Na/c7-9(8)6-4-2-1-3-5-6;/h1-5H,(H,7,8);
Names and Synonyms
- Sodium Benzenesulfinate Common Name
- Benzenesulfinic acid, sodium salt (1:1) Synonym
- Benzenesulfinic acid, sodium salt Synonym
- Sodium benzenesulfinate Synonym
- Sodium phenylsulfinate Synonym
- NSC 135147 Synonym
- NSC 30629 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.17 g/mol | CAS Common Chemistry |
| 165.16899999999998 g/mol | RDKit | |
| 165.169 g/mol | RDKit | |
| 166.17 g/mol | chempirical lib | |
| Boiling Point | 83-84 °C | CAS Common Chemistry |
| Canonical SMILES | [Na].O=S(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O2S.Na/c7-9(8)6-4-2-1-3-5-6;/h1-5H,(H,7,8); | CAS Common Chemistry |
| InChI Key | InChIKey=RWDJJOUSDATHMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Sodium benzenesulfinate | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 0.8864000000000001 | RDKit |
| 0.8864 | RDKit | |
| Molar Refractivity | 41.23320000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 164.998619712 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
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MW = 165.17 g/mol. Edit any field — others recompute live.
