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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
Names and Synonyms:
Hydroxyquinoline Sulfate
8-Quinolinol, sulfate (2:1)
8-Quinolinol, sulfate (2:1) (salt)
Chinosol
Cryptonol
8-Hydroxyquinoline sulfate
8-Hydroxyquinoline sulfuric acid salt
8-Hydroxyquinoline sulphate
Octofen
Oxine sulfate
8-Quinolinol sulphate
Quinosol
Sunoxol
Superol
Oxyquinoline sulfate
8-Quinolinol sulfate (salt)
8-Quinolinol sulfate
Quinosol extra
Khinozol
Criptonol
Hydroxyquinoline sulfate
Solvochin-Extra
Oxyquinol
Quinolin-8-ol sulfate (2:1)
Oxyquinoline Hemisulfate
Identifiers:
SMILES:
O=S(=O)(O)O.Oc1cccc2cccnc12
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)
Key Properties
Melting Point
177.5 °C
CAS Common Chemistry
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 | 243.24 g/mol | CAS Common Chemistry |
| 243.020143388 g/mol | RDKit | |
| 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 |
| LogP | 1.2875999999999999 | RDKit |
| Molar Refractivity | 57.58520000000002 | RDKit |
