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Molecule
8-Quinolinol, Sulfate, Potassium Salt (2:1:4)
CAS: 15077-57-3 · C9H9K2NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15077-57-3
- Molecular Formula
- C9H9K2NO5S
- Molecular Mass
- 321.44 g/mol
Identifiers
CAS Registry Number
15077-57-3
SMILES
O=S(=O)(O)O.Oc1cccc2cccnc12.[K].[K]
InChI Key
OUEXRLFTJUPOMJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO.2K.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
- 8-Quinolinol, Sulfate, Potassium Salt (2:1:4) Systematic Name
- 8-Quinolinol, sulfate, potassium salt (2:1:4) Synonym
- 8-Quinolinol, sulfate (2:1) (salt), monopotassium salt Synonym
- Potassium 8-hydroxyquinoline bisulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 321.44 g/mol | CAS Common Chemistry |
| 321.43600000000004 g/mol | RDKit | |
| 321.436 g/mol | RDKit | |
| 323.445 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=S(=O)(O)O.OC=1C=CC=C2C=CC=NC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO.2K.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=OUEXRLFTJUPOMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 8-Quinolinol, sulfate, potassium salt (2:1:4) | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 0.5259999999999998 | RDKit |
| 0.526 | RDKit | |
| Molar Refractivity | 69.09320000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 320.947556748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 321.44 g/mol. Edit any field — others recompute live.
