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Mesosulfuron-Methyl
CAS: 208465-21-8 | C17H21N5O9S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
208465-21-8
Molecular Formula:
C17H21N5O9S2
Molecular Mass:
503.52 g/mol
Names and Synonyms:
Mesosulfuron-Methyl
Benzoic acid, 2-[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-4-[[(methylsulfonyl)amino]methyl]-, methyl ester
Mesosulfuron-methyl
Mesomaxx
AE-F 130060-00
AE-F 130060
Shima
Identifiers:
SMILES:
COC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)NC(O)=Nc1nc(OC)cc(OC)n1
InChI:
InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24)
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 | 503.52 g/mol | CAS Common Chemistry |
| 503.5150000000002 g/mol | RDKit | |
| 503.07806925200003 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(C=C1S(=O)(=O)NC(=O)NC=2N=C(OC)C=C(N2)OC)CNS(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24) | CAS Common Chemistry |
| InChI Key | InChIKey=NIFKBBMCXCMCAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Mesosulfuron-methyl | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 195.4699999999999 Ų | RDKit |
| LogP | -0.14639999999999787 | RDKit |
| Molar Refractivity | 114.64630000000002 | RDKit |
