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Molecule
Chlorimuron-Ethyl
CAS: 90982-32-4 · C15H15ClN4O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 90982-32-4
- Molecular Formula
- C15H15ClN4O6S
- Molecular Mass
- 414.83 g/mol
Identifiers
CAS Registry Number
90982-32-4
SMILES
CCOC(=O)c1ccccc1S(=O)(=O)NC(O)=Nc1nc(Cl)cc(OC)n1
InChI Key
NSWAMPCUPHPTTC-UHFFFAOYSA-N
InChI
InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)
Names and Synonyms
- Chlorimuron-Ethyl Synonym
- Benzoic acid, 2-[[[[(4-chloro-6-methoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-, ethyl ester Synonym
- DPX-F 6025 Synonym
- Classic Synonym
- Chlorimuron-ethyl Synonym
- Chlorimuron ethyl ester Synonym
- HIT 25VP Synonym
- Classic 25DF Synonym
- Ethyl 2-[N-[N-(4-chloro-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl]benzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.83 g/mol | CAS Common Chemistry |
| 414.82700000000017 g/mol | RDKit | |
| 414.827 g/mol | RDKit | |
| 414.817 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C=1C=CC=CC1S(=O)(=O)NC(=O)NC2=NC(Cl)=CC(=N2)OC | CAS Common Chemistry |
| InChI | InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22) | CAS Common Chemistry |
| InChI Key | InChIKey=NSWAMPCUPHPTTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198-201 °C | CAS Common Chemistry |
| Name | Chlorimuron-ethyl | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 140.07 Ų | RDKit |
| LogP | 1.8393000000000002 | RDKit |
| 1.8393 | RDKit | |
| Molar Refractivity | 96.03780000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 414.04008288000006 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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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 = 414.83 g/mol. Edit any field — others recompute live.
