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Chlorsulfuron
CAS: 64902-72-3 | C12H12ClN5O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64902-72-3
Molecular Formula:
C12H12ClN5O4S
Molecular Mass:
357.78 g/mol
Names and Synonyms:
Chlorsulfuron
Benzenesulfonamide, 2-chloro-N-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]-
2-Chloro-N-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]benzenesulfonamide
DPX 4189
Chlorsulfuron
Glean
Glean 20DF
DPX-W 4189
W 4189
Tuligen
N-(2-Chlorophenyl)sulfonyl-N′-(4-methyl-6-methoxy-2-triazinyl)urea
Khardin
Glean 75DF
Glean 75
Kartes
Kortes
Luhuanglong
Glean XP
Identifiers:
SMILES:
COc1nc(C)nc(=NC(O)=NS(=O)(=O)c2ccccc2Cl)[nH]1
InChI:
InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)
Key Properties
Melting Point
174-178 °C
CAS Common Chemistry
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 | 357.78 g/mol | CAS Common Chemistry |
| 357.779 g/mol | RDKit | |
| 357.02985254400005 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chlorsulfuron | CAS Common Chemistry |
| Canonical SMILES | O=C(NC1=NC(=NC(=N1)C)OC)NS(=O)(=O)C=2C=CC=CC2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=VJYIFXVZLXQVHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174-178 °C | CAS Common Chemistry |
| Name | Chlorsulfuron | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 129.89 Ų | RDKit |
| LogP | 0.9787199999999998 | RDKit |
| Molar Refractivity | 81.93630000000003 | RDKit |
