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Molecule
Sulfadimethoxine Sodium
CAS: 1037-50-9 · C12H14N4NaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1037-50-9
- Molecular Formula
- C12H14N4NaO4S
- Molecular Mass
- 333.33 g/mol
Identifiers
CAS Registry Number
1037-50-9
SMILES
COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1.[Na]
InChI Key
QMKDRDOUCFKMHP-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N4O4S.Na/c1-19-11-7-10(14-12(15-11)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
- Sulfadimethoxine Sodium Synonym
- Sulfanilamide, N1-(2,6-dimethoxy-4-pyrimidinyl)-, monosodium salt Synonym
- Benzenesulfonamide, 4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)-, monosodium salt Synonym
- Sodium, [N1-(2,6-dimethoxy-4-pyrimidinyl)sulfanilamido]- Synonym
- Sodium sulfadimethoxine Synonym
- Sulfadimethoxine sodium Synonym
- Sulfadimethoxine sodium salt Synonym
- Benzenesulfonamide, 4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)-, sodium salt (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 333.33 g/mol | CAS Common Chemistry |
| 333.3250000000001 g/mol | RDKit | |
| 333.325 g/mol | RDKit | |
| 334.326 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(NC=1N=C(N=C(OC)C1)OC)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N4O4S.Na/c1-19-11-7-10(14-12(15-11)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=QMKDRDOUCFKMHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sulfadimethoxine sodium | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 | 0.4959999999999999 | RDKit |
| 0.496 | RDKit | |
| 0.54 | chempirical lib | |
| Molar Refractivity | 82.55290000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 333.06334520800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 333.33 g/mol. Edit any field — others recompute live.
