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Molecule
Sulfaquinoxaline
CAS: 59-40-5 · C14H12N4O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 59-40-5
- Molecular Formula
- C14H12N4O2S
- Molecular Mass
- 300.34 g/mol
Identifiers
CAS Registry Number
59-40-5
SMILES
Nc1ccc(S(=O)(=O)N=c2cnc3ccccc3[nH]2)cc1
InChI Key
NHZLNPMOSADWGC-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18)
Names and Synonyms
- Sulfaquinoxaline Synonym
- Benzenesulfonamide, 4-amino-N-2-quinoxalinyl- Synonym
- Sulfanilamide, N1-2-quinoxalinyl- Synonym
- 4-Amino-N-2-quinoxalinylbenzenesulfonamide Synonym
- 2-p-Aminobenzenesulfonamidoquinoxaline Synonym
- 2-p-Aminobenzenesulphonamidoquinoxaline Synonym
- Compound 3-120 Synonym
- N1-(2-Quinoxalinyl)sulfanilamide Synonym
- Sulfabenzpyrazine Synonym
- Sulfaline Synonym
- Sulfaquinoxaline Synonym
- Sulquin Synonym
- Sulphaquinoxaline Synonym
- 2-Sulfanilamidobenzopyrazine Synonym
- SQ 40 Synonym
- Avicocid Synonym
- Italquina Synonym
- Kokozigal Synonym
- SQX Synonym
- Sulfa-Q 20 Synonym
- 2-(p-Sulfanilamido)quinoxaline Synonym
- Ursokoxaline Synonym
- NSC 41805 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.34 g/mol | CAS Common Chemistry |
| 300.343 g/mol | RDKit | |
| 300.336 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sulfaquinoxaline | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(NC1=NC2=CC=CC=C2N=C1)C3=CC=C(N)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=NHZLNPMOSADWGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 247.5 °C | CAS Common Chemistry |
| Name | Sulfaquinoxaline | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 101.20000000000002 Ų | RDKit |
| 101.2 Ų | RDKit | |
| LogP | 1.4346999999999999 | RDKit |
| 1.4347 | RDKit | |
| Molar Refractivity | 79.69690000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 300.068096624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 300.34 g/mol. Edit any field — others recompute live.
