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Molecule
Halosulfuron-Methyl
CAS: 100784-20-1 · C13H15ClN6O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 100784-20-1
- Molecular Formula
- C13H15ClN6O7S
- Molecular Mass
- 434.82 g/mol
Identifiers
CAS Registry Number
100784-20-1
SMILES
COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC(O)=Nc1nc(OC)cc(OC)n1
InChI Key
FMGZEUWROYGLAY-UHFFFAOYSA-N
InChI
InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)
Names and Synonyms
- Halosulfuron-Methyl Synonym
- 1H-Pyrazole-4-carboxylic acid, 3-chloro-5-[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-1-methyl-, methyl ester Synonym
- NC 319 Synonym
- NC 311 Synonym
- Halosulfuron-methyl Synonym
- A 841101 Synonym
- MON 12000 Synonym
- Manage Synonym
- MON 12037 Synonym
- Inpool Synonym
- Sempra Synonym
- Permit 75WG Synonym
- Permit Synonym
- Shadow Synonym
- Yukon Synonym
- Tribute Total Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 434.82 g/mol | CAS Common Chemistry |
| 434.8180000000002 g/mol | RDKit | |
| 434.818 g/mol | RDKit | |
| 435.816 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C=1C(Cl)=NN(C1S(=O)(=O)NC(=O)NC=2N=C(OC)C=C(N2)OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22) | CAS Common Chemistry |
| InChI Key | InChIKey=FMGZEUWROYGLAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176 °C | CAS Common Chemistry |
| Name | Halosulfuron-methyl | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| 10 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 167.11999999999995 Ų | RDKit |
| 167.12 Ų | RDKit | |
| LogP | 0.1912999999999998 | RDKit |
| 0.1913 | RDKit | |
| Molar Refractivity | 94.73880000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| Exact Mass | 434.0411455 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 434.82 g/mol. Edit any field — others recompute live.
