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Sulcotrione 100mg

CAT: 0628-A13625-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A13625-100Size:100 mg
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CAS Number
99105-77-8

Chemical Information

Sulcotrione

Sulcotrione is an aromatic ketone that is cyclohexane-1,3-dione substituted by a 2-chloro-4-(methylsulfonyl)benzoyl group at position 2. It has a role as a carotenoid biosynthesis inhibitor, a herbicide, a xenobiotic and an environmental contaminant. It is a beta-triketone, a member of cyclohexanones, a sulfone and an aromatic ketone.

CAS Number99105-77-8
PubChem CID91760
IUPAC Name2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione
Molecular FormulaC14H13ClO5S
Molecular Weight328.8
XLogP1.5
Topological Polar Surface Area93.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count21
Formal Charge0
Complexity546
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl
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
InChIKey
PQTBTIFWAXVEPB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Sulcotrione
CAS: 99105-77-8
CID: 91760
Formula: C14H13ClO5S
MW: 328.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight328.8
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass328.0172224
Monoisotopic Mass328.0172224
Topological Polar Surface Area93.7 Ų
Heavy Atom Count21
Formal Charge0
Complexity546
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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