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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
Names and Synonyms:
Actinoquinol
5-Quinolinesulfonic acid, 8-ethoxy-
8-Ethoxy-5-quinolinesulfonic acid
Actinoquinol
NSC 165584
Identifiers:
SMILES:
CCOc1ccc(S(=O)(=O)O)c2cccnc12
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)
Key Properties
Melting Point
286 °C (decomp)
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 | 253.28 g/mol | CAS Common Chemistry |
| 253.279 g/mol | RDKit | |
| 253.040878832 g/mol | RDKit | |
| 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 |
| LogP | 1.8801999999999999 | RDKit |
| Molar Refractivity | 62.726600000000026 | RDKit |
