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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
Names and Synonyms:
Sulfadimethoxine Sodium
Sulfanilamide, N1-(2,6-dimethoxy-4-pyrimidinyl)-, monosodium salt
Benzenesulfonamide, 4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)-, monosodium salt
Sodium, [N1-(2,6-dimethoxy-4-pyrimidinyl)sulfanilamido]-
Sodium sulfadimethoxine
Sulfadimethoxine sodium
Sulfadimethoxine sodium salt
Benzenesulfonamide, 4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)-, sodium salt (1:1)
Identifiers:
SMILES:
COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1.[Na]
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);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 333.33 g/mol | CAS Common Chemistry |
| 333.3250000000001 g/mol | RDKit | |
| 333.06334520800004 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 82.55290000000002 | RDKit |
