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Molecule
Sulfisoxazole
CAS: 127-69-5 · C11H13N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 127-69-5
- Molecular Formula
- C11H13N3O3S
- Molecular Mass
- 267.31 g/mol
Identifiers
CAS Registry Number
127-69-5
SMILES
Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
InChI Key
NHUHCSRWZMLRLA-UHFFFAOYSA-N
InChI
InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
Names and Synonyms
- Sulfisoxazole Synonym
- NSC 13120 Synonym
- Sulsoxin Synonym
- Benzenesulfonamide, 4-amino-N-(3,4-dimethyl-5-isoxazolyl)- Synonym
- Sulfanilamide, N1-(3,4-dimethyl-5-isoxazolyl)- Synonym
- 4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulfonamide Synonym
- Alphazole Synonym
- 5-(p-Aminobenzenesulfonamido)-3,4-dimethylisoxazole Synonym
- 5-(p-Aminobenzenesulphonamido)-3,4-dimethylisoxazole Synonym
- 5-(4-Aminophenylsulfonamido)-3,4-dimethylisoxazole Synonym
- Chemouag Synonym
- N1-(3,4-Dimethyl-5-isoxazolyl)sulfanilamide Synonym
- 3,4-Dimethyl-5-sulfanilamidoisoxazole Synonym
- Entusul Synonym
- Gantrisin Synonym
- Gantrosan Synonym
- Neazolin Synonym
- Roxosul tablets Synonym
- Soxisol Synonym
- Stansin Synonym
- Sulbio Synonym
- Sulfadimethylisoxazole Synonym
- Sulfafurazol Synonym
- Sulfafurazole Synonym
- Sulfaisoxazole Synonym
- 5-Sulfanilamido-3,4-dimethylisoxazole Synonym
- Sulfazin Synonym
- Sulfisoxazol Synonym
- Sulfisoxazole Synonym
- Sulphafurazole Synonym
- Unisulf Synonym
- Thiasin Synonym
- Amidoxal Synonym
- Neoxazol Synonym
- 3,4-Dimethyl-5-sulfonamidoisoxazole Synonym
- Dorsulfan Warthausen Synonym
- Uritrisin Synonym
- Gantrisona Synonym
- Pancid Synonym
- Isoxamin Synonym
- Sulfagan Synonym
- Norilgan-S Synonym
- Sulfasol Synonym
- Sulfisoxazole dialamine Synonym
- Sulphisoxazole Synonym
- Gantrizin Synonym
- 4-Amino-N-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide Synonym
- Sosol Synonym
- Sulfalar Synonym
- Sulfoxol Synonym
- Soxomide Synonym
- NSC 33807 Synonym
- NSC 38588 Synonym
- NSC 683536 Synonym
- N-(3,4-Dimethylisoxazol-5-yl)-4-aminobenzenesulfonamide Synonym
- Soxazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.31 g/mol | CAS Common Chemistry |
| 268.311 g/mol | chempirical lib | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.40 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)(NC=1ON=C(C1C)C)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NHUHCSRWZMLRLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 194 °C | CAS Common Chemistry |
| Name | Sulfisoxazole | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 98.22 Ų | RDKit |
| LogP | 1.67444 | RDKit |
| 1.6744 | RDKit | |
| Molar Refractivity | 67.63990000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| Exact Mass | 267.067762276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 267.31 g/mol; density = 1.400 g/mL. Edit any field — others recompute live.
