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Molecule
4-Hydroxybenzenesulfonic Acid
CAS: 98-67-9 · C6H6O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-67-9
- Molecular Formula
- C6H6O4S
- Molecular Mass
- 174.18 g/mol
Identifiers
CAS Registry Number
98-67-9
SMILES
O=S(=O)(O)c1ccc(O)cc1
InChI Key
FEPBITJSIHRMRT-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)
Names and Synonyms
- 4-Hydroxybenzenesulfonic Acid Systematic Name
- Benzenesulfonic acid, 4-hydroxy- Synonym
- Benzenesulfonic acid, p-hydroxy- Synonym
- 4-Hydroxybenzenesulfonic acid Synonym
- p-Hydroxybenzenesulfonic acid Synonym
- p-Phenolsulfonic acid Synonym
- 4-Phenolsulfonic acid Synonym
- p-Sulfophenol Synonym
- 4-Hydroxyphenylsulfonic acid Synonym
- NSC 227908 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.18 g/mol | CAS Common Chemistry |
| 174.177 g/mol | RDKit | |
| 174.17 g/mol | chempirical lib | |
| Density | 1.34 g/cm³ | CAS Common Chemistry |
| 1.337 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O4S/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=FEPBITJSIHRMRT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52 °C | CAS Common Chemistry |
| Name | 4-Hydroxybenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 0.6389 | RDKit |
| Molar Refractivity | 37.92140000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 173.998679672 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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200 ppm
180
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0 ppm
| 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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Quick conversion
MW = 174.18 g/mol; density = 1.340 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6O4S.
