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Chemical structure of Benzobicyclon

GC38599

Benzobicyclon

Also known as 3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one

Benzobicyclon is a 4-HPPD inhibitor and herbicide that reacts with water to form a hydrolysate of the active herbicide benzobicycline, causing bleaching and death of weeds

ChemicalCAS156963-66-5MW446.97FormulaC22H19ClO4S2
CAS number
156963-66-5
Molecular weight
446.97
Formula
C22H19ClO4S2
Solubility
DMSO : 16·67 mg/mL (37·30 mM; Need ultrasonic)
InChIKey
VIXCLRUCUMWJFF-UHFFFAOYSA-N
Catalogue number
GC38599
Brand
GLPBIO
Computed properties PubChem CID 11236201 · XLogP 4.4 · TPSA 102 Ų · H-bond donors 0
XLogP
4.4
TPSA
102 Ų
H-bond donors
0
H-bond acceptors
5
Rotatable bonds
5
Heavy atoms
29

SMILES CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2=C(C3CCC(C3)C2=O)SC4=CC=CC=C4)Cl

Computed descriptors from PubChem (CID 11236201), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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