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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
Names and Synonyms:
Chlorimuron
Benzoic acid, 2-[[[[(4-chloro-6-methoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-
2-[[[[(4-Chloro-6-methoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]benzoic acid
Chlorimuron
2-(N-((4-Chloro-6-methoxypyrimidin-2-yl)carbamoyl)sulfamoyl)benzoicacid
Identifiers:
SMILES:
COc1cc(Cl)nc(N=C(O)NS(=O)(=O)c2ccccc2C(=O)O)n1
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)
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 | 386.77 g/mol | CAS Common Chemistry |
| 386.77300000000014 g/mol | RDKit | |
| 386.008782752 g/mol | RDKit | |
| 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 | RDKit |
