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Molecule
Sulfadoxine
CAS: 2447-57-6 · C12H14N4O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2447-57-6
- Molecular Formula
- C12H14N4O4S
- Molecular Mass
- 310.34 g/mol
Identifiers
CAS Registry Number
2447-57-6
SMILES
COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC
InChI Key
PJSFRIWCGOHTNF-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
Names and Synonyms
- Sulfadoxine Synonym
- Benzenesulfonamide, 4-amino-N-(5,6-dimethoxy-4-pyrimidinyl)- Synonym
- Sulfanilamide, N1-(5,6-dimethoxy-4-pyrimidinyl)- Synonym
- 4-Amino-N-(5,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide Synonym
- Ro 4-4393 Synonym
- N1-5,6-Dimethoxy-4-pyrimidinylsulfanilamide Synonym
- 4,5-Dimethoxy-6-sulfanilamidopyrimidine Synonym
- Fanasil Synonym
- 4-Sulfanilamido-5,6-dimethoxypyrimidine Synonym
- Sulformetoxine Synonym
- Sulforthodimethoxine Synonym
- Sulforthomidine Synonym
- WR 4073 Synonym
- Sulfadoxine Synonym
- Sulformethoxine Synonym
- Sanasil Synonym
- Sulfadoxin Synonym
- Sulformetoxin Synonym
- Fanasulf Synonym
- Orthosulfin Synonym
- 4-Amino-N-(5,6-dimethoxy-4-pyrimidinyl)benzensulfonamide Synonym
- Sulfadimoxine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.34 g/mol | CAS Common Chemistry |
| 310.33500000000004 g/mol | RDKit | |
| 310.335 g/mol | RDKit | |
| 310.328 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC=1N=CN=C(OC)C1OC)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=PJSFRIWCGOHTNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190-194 °C | CAS Common Chemistry |
| Name | Sulfadoxine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 116.43 Ų | RDKit |
| LogP | 0.8768 | RDKit |
| Molar Refractivity | 76.79890000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 310.07357592799997 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 = 310.34 g/mol. Edit any field — others recompute live.
