Back to Search
Molecule
Sodium Benzenesulfonate
CAS: 515-42-4 · C6H6NaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 515-42-4
- Molecular Formula
- C6H6NaO3S
- Molecular Mass
- 181.17 g/mol
Identifiers
CAS Registry Number
515-42-4
SMILES
O=S(=O)(O)c1ccccc1.[Na]
InChI Key
FBFFQFUYOBLDGK-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O3S.Na/c7-10(8,9)6-4-2-1-3-5-6;/h1-5H,(H,7,8,9);
Names and Synonyms
- Sodium Benzenesulfonate Common Name
- Benzenesulfonic acid, sodium salt (1:1) Synonym
- Benzenesulfonic acid, sodium salt Synonym
- Sodium benzenesulfonate Synonym
- Sodium benzosulfonate Synonym
- Sodium phenylsulfonate Synonym
- Sodium benzene monosulfonate Synonym
- Dispersant GN Synonym
- Supragil GN Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.17 g/mol | CAS Common Chemistry |
| 181.168 g/mol | RDKit | |
| 182.169 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sodium_benzenesulfonate | CAS Common Chemistry |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O3S.Na/c7-10(8,9)6-4-2-1-3-5-6;/h1-5H,(H,7,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=FBFFQFUYOBLDGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium benzenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 0.5525000000000001 | RDKit |
| 0.5525 | RDKit | |
| Molar Refractivity | 42.01060000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 180.993534332 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 = 181.17 g/mol. Edit any field — others recompute live.
