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Molecule
Mesotrione
CAS: 104206-82-8 · C14H13NO7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104206-82-8
- Molecular Formula
- C14H13NO7S
- Molecular Mass
- 339.33 g/mol
Identifiers
CAS Registry Number
104206-82-8
SMILES
CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1
InChI Key
KPUREKXXPHOJQT-UHFFFAOYSA-N
InChI
InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
Names and Synonyms
- Mesotrione Common Name
- 1,3-Cyclohexanedione, 2-[4-(methylsulfonyl)-2-nitrobenzoyl]- Synonym
- 2-[4-(Methylsulfonyl)-2-nitrobenzoyl]-1,3-cyclohexanedione Synonym
- Mesotrione Synonym
- ZA 1296 Synonym
- Callisto Synonym
- Tenacity (herbicide) Synonym
- Tenacity Synonym
- Xiaohuangcaotong Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 339.33 g/mol | CAS Common Chemistry |
| 339.32500000000005 g/mol | RDKit | |
| 339.325 g/mol | RDKit | |
| 339.318 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Mesotrione | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(C=C1N(=O)=O)S(=O)(=O)C)C2C(=O)CCCC2=O | CAS Common Chemistry |
| InChI | InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KPUREKXXPHOJQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157-159 °C | CAS Common Chemistry |
| Name | Mesotrione | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 128.49 Ų | RDKit |
| LogP | 1.1193000000000002 | RDKit |
| 1.1193 | RDKit | |
| 1.21 | chempirical lib | |
| Molar Refractivity | 77.89170000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 339.041272756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 339.33 g/mol. Edit any field — others recompute live.
