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Molecule
Sulcotrione
CAS: 99105-77-8 · C14H13ClO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99105-77-8
- Molecular Formula
- C14H13ClO5S
- Molecular Mass
- 328.77 g/mol
Identifiers
CAS Registry Number
99105-77-8
SMILES
CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1
InChI Key
PQTBTIFWAXVEPB-UHFFFAOYSA-N
InChI
InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
Names and Synonyms
- Sulcotrione Common Name
- 1,3-Cyclohexanedione, 2-[2-chloro-4-(methylsulfonyl)benzoyl]- Synonym
- 2-[2-Chloro-4-(methylsulfonyl)benzoyl]-1,3-cyclohexanedione Synonym
- ICI-A 0051 Synonym
- SC 0051 Synonym
- Sulcotrione Synonym
- Mikado Synonym
- Chlormesulone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.77 g/mol | CAS Common Chemistry |
| 328.773 g/mol | RDKit | |
| 328.763 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=C(C=C1Cl)S(=O)(=O)C)C2C(=O)CCCC2=O | CAS Common Chemistry |
| InChI | InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PQTBTIFWAXVEPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139 °C | CAS Common Chemistry |
| Name | Sulcotrione | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 85.35 Ų | RDKit |
| LogP | 1.8645000000000003 | RDKit |
| 1.8645 | RDKit | |
| Molar Refractivity | 76.24730000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 328.01722219600003 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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20
0 ppm
| 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.
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MW = 328.77 g/mol. Edit any field — others recompute live.
