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Sulcotrione
CAS: 99105-77-8 | C14H13ClO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99105-77-8
Molecular Formula:
C14H13ClO5S
Molecular Mass:
328.77 g/mol
Names and Synonyms:
Sulcotrione
1,3-Cyclohexanedione, 2-[2-chloro-4-(methylsulfonyl)benzoyl]-
2-[2-Chloro-4-(methylsulfonyl)benzoyl]-1,3-cyclohexanedione
ICI-A 0051
SC 0051
Sulcotrione
Mikado
Chlormesulone
Identifiers:
SMILES:
CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1
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
Key Properties
Melting Point
139 °C
CAS Common Chemistry
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 | 328.77 g/mol | CAS Common Chemistry |
| 328.773 g/mol | RDKit | |
| 328.01722219600003 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 76.24730000000002 | RDKit |
