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Molecule
Tembotrione
CAS: 335104-84-2 · C17H16ClF3O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 335104-84-2
- Molecular Formula
- C17H16ClF3O6S
- Molecular Mass
- 440.82 g/mol
Identifiers
CAS Registry Number
335104-84-2
SMILES
CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F
InChI Key
IUQAXCIUEPFPSF-UHFFFAOYSA-N
InChI
InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3
Names and Synonyms
- Tembotrione Synonym
- 1,3-Cyclohexanedione, 2-[2-chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl]- Synonym
- 2-[2-Chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl]-1,3-cyclohexanedione Synonym
- Tembotrione Synonym
- BAY 747 Synonym
- Bayer AE 0172747 Synonym
- AE 0172747 Synonym
- Huanhuangtong Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 440.82 g/mol | CAS Common Chemistry |
| 440.82300000000015 g/mol | RDKit | |
| 440.823 g/mol | RDKit | |
| 440.813 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=C(C(=C1Cl)COCC(F)(F)F)S(=O)(=O)C)C2C(=O)CCCC2=O | CAS Common Chemistry |
| InChI | InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IUQAXCIUEPFPSF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tembotrione | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 94.58 Ų | RDKit |
| LogP | 2.9434000000000013 | RDKit |
| 2.9434 | RDKit | |
| Molar Refractivity | 91.95830000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4706 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 440.030821572 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 |
|---|
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 = 440.82 g/mol. Edit any field — others recompute live.
