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Molecule
Sodium 4-Hydroxybenzenesulfonate
CAS: 825-90-1 · C6H6NaO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 825-90-1
- Molecular Formula
- C6H6NaO4S
- Molecular Mass
- 197.17 g/mol
Identifiers
CAS Registry Number
825-90-1
SMILES
O=S(=O)(O)c1ccc(O)cc1.[Na]
InChI Key
ULUPAWKAWBVCAI-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O4S.Na/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4,7H,(H,8,9,10);
Names and Synonyms
- Sodium 4-Hydroxybenzenesulfonate Synonym
- Benzenesulfonic acid, 4-hydroxy-, sodium salt (1:1) Synonym
- Benzenesulfonic acid, p-hydroxy-, monosodium salt Synonym
- Benzenesulfonic acid, 4-hydroxy-, monosodium salt Synonym
- Sodium p-hydroxyphenylsulfonate Synonym
- Sodium p-hydroxybenzenesulfonate Synonym
- p-Hydroxybenzenesulfonic acid monosodium salt Synonym
- 4-Hydroxybenzenesulfonic acid sodium salt Synonym
- Sodium 4-hydroxybenzenesulfonate Synonym
- Sodium p-phenolsulfonate Synonym
- p-Hydroxybenzenesulfonic acid sodium salt Synonym
- p-Phenolsulfonic acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.17 g/mol | CAS Common Chemistry |
| 197.167 g/mol | RDKit | |
| 198.168 g/mol | chempirical lib | |
| 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 |
| 74.6 Ų | RDKit | |
| LogP | 0.25810000000000005 | RDKit |
| 0.2581 | RDKit | |
| Molar Refractivity | 43.67540000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 196.988448952 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 197.17 g/mol. Edit any field — others recompute live.
