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Molecule
Actinoquinol
CAS: 15301-40-3 · C11H11NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15301-40-3
- Molecular Formula
- C11H11NO4S
- Molecular Mass
- 253.28 g/mol
Identifiers
CAS Registry Number
15301-40-3
SMILES
CCOc1ccc(S(=O)(=O)O)c2cccnc12
InChI Key
YAMVZYRZAMBCED-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO4S/c1-2-16-9-5-6-10(17(13,14)15)8-4-3-7-12-11(8)9/h3-7H,2H2,1H3,(H,13,14,15)
Names and Synonyms
- Actinoquinol Synonym
- 5-Quinolinesulfonic acid, 8-ethoxy- Synonym
- 8-Ethoxy-5-quinolinesulfonic acid Synonym
- Actinoquinol Synonym
- NSC 165584 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.28 g/mol | CAS Common Chemistry |
| 253.279 g/mol | RDKit | |
| 253.272 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Actinoquinol | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)C=1C=CC(OCC)=C2N=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO4S/c1-2-16-9-5-6-10(17(13,14)15)8-4-3-7-12-11(8)9/h3-7H,2H2,1H3,(H,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=YAMVZYRZAMBCED-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 286 °C (decomp) | CAS Common Chemistry |
| Name | Actinoquinol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 76.49000000000001 Ų | RDKit |
| 76.49 Ų | RDKit | |
| LogP | 1.8801999999999999 | RDKit |
| 1.8802 | RDKit | |
| Molar Refractivity | 62.726600000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 253.040878832 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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| 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 = 253.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H11NO4S.
