Back to Search
Sodium 4-Hydroxybenzenesulfonate
CAS: 825-90-1 | C6H6NaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
825-90-1
Molecular Formula:
C6H6NaO4S
Molecular Mass:
197.17 g/mol
Names and Synonyms:
Sodium 4-Hydroxybenzenesulfonate
Benzenesulfonic acid, 4-hydroxy-, sodium salt (1:1)
Benzenesulfonic acid, p-hydroxy-, monosodium salt
Benzenesulfonic acid, 4-hydroxy-, monosodium salt
Sodium p-hydroxyphenylsulfonate
Sodium p-hydroxybenzenesulfonate
p-Hydroxybenzenesulfonic acid monosodium salt
4-Hydroxybenzenesulfonic acid sodium salt
Sodium 4-hydroxybenzenesulfonate
Sodium p-phenolsulfonate
p-Hydroxybenzenesulfonic acid sodium salt
p-Phenolsulfonic acid sodium salt
Identifiers:
SMILES:
O=S(=O)(O)c1ccc(O)cc1.[Na]
InChI:
InChI=1S/C6H6O4S.Na/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4,7H,(H,8,9,10);
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 | 197.17 g/mol | CAS Common Chemistry |
| 197.167 g/mol | RDKit | |
| 196.988448952 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O4S.Na/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4,7H,(H,8,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=ULUPAWKAWBVCAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium 4-hydroxybenzenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.60000000000001 Ų | RDKit |
| LogP | 0.25810000000000005 | RDKit |
| Molar Refractivity | 43.67540000000002 | RDKit |
