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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
Names and Synonyms:
Sodium Benzenesulfonate
Benzenesulfonic acid, sodium salt (1:1)
Benzenesulfonic acid, sodium salt
Sodium benzenesulfonate
Sodium benzosulfonate
Sodium phenylsulfonate
Sodium benzene monosulfonate
Dispersant GN
Supragil GN
Identifiers:
SMILES:
O=S(=O)(O)c1ccccc1.[Na]
InChI:
InChI=1S/C6H6O3S.Na/c7-10(8,9)6-4-2-1-3-5-6;/h1-5H,(H,7,8,9);
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 | 181.17 g/mol | CAS Common Chemistry |
| 181.168 g/mol | RDKit | |
| 180.993534332 g/mol | RDKit | |
| 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 |
| LogP | 0.5525000000000001 | RDKit |
| Molar Refractivity | 42.01060000000002 | RDKit |
