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Molecule
8-Hydroxyquinoline-5-Sulfonic Acid
CAS: 84-88-8 · C9H7NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84-88-8
- Molecular Formula
- C9H7NO4S
- Molecular Mass
- 225.23 g/mol
Identifiers
CAS Registry Number
84-88-8
SMILES
O=S(=O)(O)c1ccc(O)c2ncccc12
InChI Key
LGDFHDKSYGVKDC-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO4S/c11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7/h1-5,11H,(H,12,13,14)
Names and Synonyms
- 8-Hydroxyquinoline-5-Sulfonic Acid Systematic Name
- 5-Quinolinesulfonic acid, 8-hydroxy- Synonym
- 8-Hydroxyquinoline-5-sulfonic acid Synonym
- 8-Hydroxy-5-quinolinesulfonic acid Synonym
- 5-Sulfo-8-hydroxyquinoline Synonym
- Oxine-5-sulfonic acid Synonym
- 5-Sulfooxine Synonym
- 8-Quinolinol-5-sulfonic acid Synonym
- 5-Sulfo-8-quinolinol Synonym
- Sulfoxine Synonym
- 8-Oxyquinoline-5-sulfonic acid Synonym
- 8-Hydroxy-5-sulfoquinoline Synonym
- NSC 105877 Synonym
- NSC 13139 Synonym
- NSC 220049 Synonym
- HQSA Synonym
- 8-Hydroxylquinoline-5-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.23 g/mol | CAS Common Chemistry |
| 225.225 g/mol | RDKit | |
| 225.218 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C=1C=CC(O)=C2N=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO4S/c11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7/h1-5,11H,(H,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=LGDFHDKSYGVKDC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 322.5 °C | CAS Common Chemistry |
| Name | 8-Hydroxyquinoline-5-sulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 87.49000000000001 Ų | RDKit |
| 87.49 Ų | RDKit | |
| LogP | 1.1871 | RDKit |
| Molar Refractivity | 53.22240000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 225.009578704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
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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MW = 225.23 g/mol. Edit any field — others recompute live.
