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Molecule
Ethoxysulfuron
CAS: 126801-58-9 · C15H18N4O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 126801-58-9
- Molecular Formula
- C15H18N4O7S
- Molecular Mass
- 398.40 g/mol
Identifiers
CAS Registry Number
126801-58-9
SMILES
CCOc1ccccc1OS(=O)(=O)NC(O)=Nc1nc(OC)cc(OC)n1
InChI Key
UWVKRNOCDUPIDM-UHFFFAOYSA-N
InChI
InChI=1S/C15H18N4O7S/c1-4-25-10-7-5-6-8-11(10)26-27(21,22)19-15(20)18-14-16-12(23-2)9-13(17-14)24-3/h5-9H,4H2,1-3H3,(H2,16,17,18,19,20)
Names and Synonyms
- Ethoxysulfuron Synonym
- Sulfamic acid, N-[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]-, 2-ethoxyphenyl ester Synonym
- Sulfamic acid, [[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]-, 2-ethoxyphenyl ester Synonym
- HOE 095404 Synonym
- Ethoxysulfuron Synonym
- Gladium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 398.40 g/mol | CAS Common Chemistry |
| 398.39700000000016 g/mol | RDKit | |
| 398.397 g/mol | RDKit | |
| 398.39 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=NC(OC)=CC(=N1)OC)NS(=O)(=O)OC=2C=CC=CC2OCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H18N4O7S/c1-4-25-10-7-5-6-8-11(10)26-27(21,22)19-15(20)18-14-16-12(23-2)9-13(17-14)24-3/h5-9H,4H2,1-3H3,(H2,16,17,18,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=UWVKRNOCDUPIDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145 °C | CAS Common Chemistry |
| Name | Ethoxysulfuron | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 141.45999999999998 Ų | RDKit |
| 141.46 Ų | RDKit | |
| LogP | 1.3514 | RDKit |
| Molar Refractivity | 95.15430000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 398.089619916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 398.40 g/mol. Edit any field — others recompute live.
