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Molecule
Sulfamethoxazole
CAS: 723-46-6 · C10H11N3O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 723-46-6
- Molecular Formula
- C10H11N3O3S
- Molecular Mass
- 253.28 g/mol
Identifiers
CAS Registry Number
723-46-6
SMILES
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
InChI Key
JLKIGFTWXXRPMT-UHFFFAOYSA-N
InChI
InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
Names and Synonyms
- Sulfamethoxazole Synonym
- Benzenesulfonamide, 4-amino-N-(5-methyl-3-isoxazolyl)- Synonym
- Sulfanilamide, N1-(5-methyl-3-isoxazolyl)- Synonym
- 4-Amino-N-(5-methyl-3-isoxazolyl)benzenesulfonamide Synonym
- MS 53 Synonym
- Ro 4-2130 Synonym
- Gantanol Synonym
- N1-(5-Methyl-3-isoxazolyl)sulfanilamide Synonym
- 5-Methyl-3-sulfanilamidoisoxazole Synonym
- Sinomin Synonym
- Sulfamethalazole Synonym
- Sulfamethoxazole Synonym
- 3-Sulfanilamido-5-methylisoxazole Synonym
- Sulfisomezole Synonym
- Sulphamethoxazole Synonym
- Radonil Synonym
- Sulfamethoxazol Synonym
- 4-Amino-N-(5-methyl-3-isoxazolyl)benzensulfonamide Synonym
- NSC 147832 Synonym
- STX 608 Synonym
- 3-(p-Aminobenzenesulfonamido)-5-methylisoxazole Synonym
- N-(5-Methylisoxazol-3-yl)-4-aminobenzenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.28 g/mol | CAS Common Chemistry |
| 253.28300000000002 g/mol | RDKit | |
| 253.283 g/mol | RDKit | |
| 253.276 g/mol | chempirical lib | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.4895 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)(NC1=NOC(=C1)C)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167 °C | CAS Common Chemistry |
| Name | Sulfamethoxazole | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 1.3660199999999998 | RDKit |
| 1.366 | RDKit | |
| Molar Refractivity | 62.90290000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 253.052112212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 253.28 g/mol; density = 1.490 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11N3O3S.
