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Molecule
Nicosulfuron
CAS: 111991-09-4 · C15H18N6O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111991-09-4
- Molecular Formula
- C15H18N6O6S
- Molecular Mass
- 410.41 g/mol
Identifiers
CAS Registry Number
111991-09-4
SMILES
COc1cc(OC)nc(N=C(O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1
InChI Key
RTCOGUMHFFWOJV-UHFFFAOYSA-N
InChI
InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)
Names and Synonyms
- Nicosulfuron Common Name
- 3-Pyridinecarboxamide, 2-[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-N,N-dimethyl- Synonym
- 2-[[[[(4,6-Dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-N,N-dimethyl-3-pyridinecarboxamide Synonym
- HU 195 Synonym
- SL 950 Synonym
- Nicosulfuron Synonym
- DPX-V 9360 Synonym
- Accent Synonym
- Accent (pesticide) Synonym
- EMA 1534 Synonym
- Motivell Synonym
- Milagro Synonym
- Onehope Nyuzai Synonym
- Kelvin Synonym
- N-[(4,6-Dimethoxypyrimidin-2-yl)aminocarbonyl]-3-dimethylaminocarbonyl-2-pyridinesulfonamide Synonym
- Samson Synonym
- One Hope Synonym
- Kelvin OD Synonym
- Termidor (herbicide) Synonym
- Termidor Synonym
- Milagro Extra Synonym
- Milagro Extra 6 OD Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 410.41 g/mol | CAS Common Chemistry |
| 410.41200000000015 g/mol | RDKit | |
| 410.412 g/mol | RDKit | |
| 410.405 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC=1N=C(OC)C=C(N1)OC)NS(=O)(=O)C2=NC=CC=C2C(=O)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) | CAS Common Chemistry |
| InChI Key | InChIKey=RTCOGUMHFFWOJV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142 °C | CAS Common Chemistry |
| Name | Nicosulfuron | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 156.2 Ų | RDKit |
| LogP | 0.11459999999999981 | RDKit |
| 0.1146 | RDKit | |
| Molar Refractivity | 97.43580000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 410.100853296 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 410.41 g/mol. Edit any field — others recompute live.
