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Amidosulfuron
CAS: 120923-37-7 | C9H15N5O7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120923-37-7
Molecular Formula:
C9H15N5O7S2
Molecular Mass:
369.38 g/mol
Names and Synonyms:
Amidosulfuron
3,5-Dithia-2,4-diazahexanamide, N-(4,6-dimethoxy-2-pyrimidinyl)-4-methyl-, 3,3,5,5-tetraoxide
2,4-Dithia-3,5-diazahexan-6-amide, N-(4,6-dimethoxy-2-pyrimidinyl)-3-methyl-, 2,2,4,4-tetraoxide
Cratil
Amidosulfuron
Grodyl
Gratil
HOE 075032
Hoestar
Adret
Identifiers:
SMILES:
COc1cc(OC)nc(N=C(O)NS(=O)(=O)N(C)S(C)(=O)=O)n1
InChI:
InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)
Key Properties
Melting Point
161.5 °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 | 369.38 g/mol | CAS Common Chemistry |
| 369.3810000000001 g/mol | RDKit | |
| 369.04128982 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1N=C(OC)C=C(N1)OC)NS(=O)(=O)N(C)S(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15) | CAS Common Chemistry |
| InChI Key | InChIKey=CTTHWASMBLQOFR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161.5 °C | CAS Common Chemistry |
| Name | Amidosulfuron | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 160.38 Ų | RDKit |
| LogP | -1.2348999999999983 | RDKit |
| Molar Refractivity | 79.52210000000004 | RDKit |
