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Molecule
Chlorimuron
CAS: 99283-00-8 · C13H11ClN4O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 99283-00-8
- Molecular Formula
- C13H11ClN4O6S
- Molecular Mass
- 386.77 g/mol
Identifiers
CAS Registry Number
99283-00-8
SMILES
COc1cc(Cl)nc(N=C(O)NS(=O)(=O)c2ccccc2C(=O)O)n1
InChI Key
RIUXZHMCCFLRBI-UHFFFAOYSA-N
InChI
InChI=1S/C13H11ClN4O6S/c1-24-10-6-9(14)15-12(16-10)17-13(21)18-25(22,23)8-5-3-2-4-7(8)11(19)20/h2-6H,1H3,(H,19,20)(H2,15,16,17,18,21)
Names and Synonyms
- Chlorimuron Common Name
- Benzoic acid, 2-[[[[(4-chloro-6-methoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]- Synonym
- 2-[[[[(4-Chloro-6-methoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]benzoic acid Synonym
- Chlorimuron Synonym
- 2-(N-((4-Chloro-6-methoxypyrimidin-2-yl)carbamoyl)sulfamoyl)benzoicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 386.77 g/mol | CAS Common Chemistry |
| 386.77300000000014 g/mol | RDKit | |
| 386.773 g/mol | RDKit | |
| 386.763 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1S(=O)(=O)NC(=O)NC2=NC(Cl)=CC(=N2)OC | CAS Common Chemistry |
| InChI | InChI=1S/C13H11ClN4O6S/c1-24-10-6-9(14)15-12(16-10)17-13(21)18-25(22,23)8-5-3-2-4-7(8)11(19)20/h2-6H,1H3,(H,19,20)(H2,15,16,17,18,21) | CAS Common Chemistry |
| InChI Key | InChIKey=RIUXZHMCCFLRBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Chlorimuron | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 151.07 Ų | RDKit |
| LogP | 1.3608 | RDKit |
| Molar Refractivity | 87.04060000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 386.008782752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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.
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MW = 386.77 g/mol. Edit any field — others recompute live.
