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Molecule
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
Identifiers
CAS Registry Number
208465-21-8
SMILES
COC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)NC(O)=Nc1nc(OC)cc(OC)n1
InChI Key
NIFKBBMCXCMCAO-UHFFFAOYSA-N
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)
Names and Synonyms
- Mesosulfuron-Methyl Synonym
- Benzoic acid, 2-[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-4-[[(methylsulfonyl)amino]methyl]-, methyl ester Synonym
- Mesosulfuron-methyl Synonym
- Mesomaxx Synonym
- AE-F 130060-00 Synonym
- AE-F 130060 Synonym
- Shima Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 503.52 g/mol | CAS Common Chemistry |
| 503.5150000000002 g/mol | RDKit | |
| 503.515 g/mol | RDKit | |
| 503.501 g/mol | chempirical lib | |
| 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 |
| 195.47 Ų | RDKit | |
| LogP | -0.14639999999999787 | RDKit |
| -0.1464 | RDKit | |
| Molar Refractivity | 114.64630000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 503.07806925200003 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 = 503.52 g/mol. Edit any field — others recompute live.
