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4,6-Dimethoxy-2-(Methylsulfonyl)Pyrimidine
CAS: 113583-35-0 | C7H10N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
113583-35-0
Molecular Formula:
C7H10N2O4S
Molecular Mass:
218.23 g/mol
Names and Synonyms:
4,6-Dimethoxy-2-(Methylsulfonyl)Pyrimidine
Pyrimidine, 4,6-dimethoxy-2-(methylsulfonyl)-
4,6-Dimethoxy-2-(methylsulfonyl)pyrimidine
2-Methanesulfonyl-4,6-dimethoxypyrimidine
2-(Methylsulfonyl)-4,6-dimethoxypyrimidine
Identifiers:
SMILES:
COc1cc(OC)nc(S(C)(=O)=O)n1
InChI:
InChI=1S/C7H10N2O4S/c1-12-5-4-6(13-2)9-7(8-5)14(3,10)11/h4H,1-3H3
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 | 218.23 g/mol | CAS Common Chemistry |
| 218.23399999999998 g/mol | RDKit | |
| 218.0361278 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C1=NC(OC)=CC(=N1)OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O4S/c1-12-5-4-6(13-2)9-7(8-5)14(3,10)11/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ITDVJJVNAASTRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,6-Dimethoxy-2-(methylsulfonyl)pyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.38000000000001 Ų | RDKit |
| LogP | -0.10270000000000001 | RDKit |
| Molar Refractivity | 48.245800000000024 | RDKit |
