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Molecule
Hydroxyquinoline Sulfate
CAS: 134-31-6 · C9H9NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 134-31-6
- Molecular Formula
- C9H9NO5S
- Molecular Mass
- 243.24 g/mol
Identifiers
CAS Registry Number
134-31-6
SMILES
O=S(=O)(O)O.Oc1cccc2cccnc12
InChI Key
MRUMAIRJPMUAPZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO.H2O4S/c11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h1-6,11H;(H2,1,2,3,4)
Names and Synonyms
- Hydroxyquinoline Sulfate Synonym
- 8-Quinolinol, sulfate (2:1) Synonym
- 8-Quinolinol, sulfate (2:1) (salt) Synonym
- Chinosol Synonym
- Cryptonol Synonym
- 8-Hydroxyquinoline sulfate Synonym
- 8-Hydroxyquinoline sulfuric acid salt Synonym
- 8-Hydroxyquinoline sulphate Synonym
- Octofen Synonym
- Oxine sulfate Synonym
- 8-Quinolinol sulphate Synonym
- Quinosol Synonym
- Sunoxol Synonym
- Superol Synonym
- Oxyquinoline sulfate Synonym
- 8-Quinolinol sulfate (salt) Synonym
- 8-Quinolinol sulfate Synonym
- Quinosol extra Synonym
- Khinozol Synonym
- Criptonol Synonym
- Hydroxyquinoline sulfate Synonym
- Solvochin-Extra Synonym
- Oxyquinol Synonym
- Quinolin-8-ol sulfate (2:1) Synonym
- Oxyquinoline Hemisulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.24 g/mol | CAS Common Chemistry |
| 243.233 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.OC=1C=CC=C2C=CC=NC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO.H2O4S/c11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h1-6,11H;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=MRUMAIRJPMUAPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177.5 °C | CAS Common Chemistry |
| Name | Hydroxyquinoline sulfate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 107.72000000000001 Ų | RDKit |
| 107.72 Ų | RDKit | |
| LogP | 1.2875999999999999 | RDKit |
| 1.2876 | RDKit | |
| Molar Refractivity | 57.58520000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 243.020143388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 243.24 g/mol. Edit any field — others recompute live.
