2-{2-chloro-4-(methylsulfonyl)-3-[(tetrahydrofuran-2-ylmethoxy)methyl]benzoyl}cyclohexane-1,3-dione (CHEBI:140319)

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CHEBI:140319 - 2-{2-chloro-4-(methylsulfonyl)-3-[(tetrahydrofuran-2-ylmethoxy)methyl]benzoyl}cyclohexane-1,3-dione

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ChEBI ID	CHEBI:140319
ChEBI Name	2-{2-chloro-4-(methylsulfonyl)-3-[(tetrahydrofuran-2-ylmethoxy)methyl]benzoyl}cyclohexane-1,3-dione
Stars
Definition	A β-triketone that is 2-benzoylcyclohexane-1,3-dione in which the benzoyl group is substituted at positions 2, 3, and 4 by chlorine, (tetrahydrofuran-2-ylmethoxy)methyl, and methylsulfonyl groups, respectively.
Last Modified	4 March 2018
Submitter	Gareth Owen
Downloads	Molfile

Formula	C20H23ClO7S
Net Charge	0
Average Mass	442.917
Monoisotopic Mass	442.08530
SMILES	CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC1CCCO1
InChI	InChI=1S/C20H23ClO7S/c1-29(25,26)17-8-7-13(20(24)18-15(22)5-2-6-16(18)23)19(21)14(17)11-27-10-12-4-3-9-28-12/h7-8,12,18H,2-6,9-11H2,1H3
InChIKey	UFAPVJDEYHLLBG-UHFFFAOYSA-N

ChEBI Ontology

Outgoing Relation(s)
	2-{2-chloro-4-(methylsulfonyl)-3-[(tetrahydrofuran-2-ylmethoxy)methyl]benzoyl}cyclohexane-1,3-dione (CHEBI:140319) is a aromatic ketone (CHEBI:76224)
	2-{2-chloro-4-(methylsulfonyl)-3-[(tetrahydrofuran-2-ylmethoxy)methyl]benzoyl}cyclohexane-1,3-dione (CHEBI:140319) is a cyclohexanones (CHEBI:23482)
	2-{2-chloro-4-(methylsulfonyl)-3-[(tetrahydrofuran-2-ylmethoxy)methyl]benzoyl}cyclohexane-1,3-dione (CHEBI:140319) is a ether (CHEBI:25698)
	2-{2-chloro-4-(methylsulfonyl)-3-[(tetrahydrofuran-2-ylmethoxy)methyl]benzoyl}cyclohexane-1,3-dione (CHEBI:140319) is a monochlorobenzenes (CHEBI:83403)
	2-{2-chloro-4-(methylsulfonyl)-3-[(tetrahydrofuran-2-ylmethoxy)methyl]benzoyl}cyclohexane-1,3-dione (CHEBI:140319) is a oxolanes (CHEBI:26912)
	2-{2-chloro-4-(methylsulfonyl)-3-[(tetrahydrofuran-2-ylmethoxy)methyl]benzoyl}cyclohexane-1,3-dione (CHEBI:140319) is a sulfone (CHEBI:35850)
	2-{2-chloro-4-(methylsulfonyl)-3-[(tetrahydrofuran-2-ylmethoxy)methyl]benzoyl}cyclohexane-1,3-dione (CHEBI:140319) is a β-triketone (CHEBI:140323)
Incoming Relation(s)
	(R)-tefuryltrione (CHEBI:140320) is a 2-{2-chloro-4-(methylsulfonyl)-3-[(tetrahydrofuran-2-ylmethoxy)methyl]benzoyl}cyclohexane-1,3-dione (CHEBI:140319)
	(S)-tefuryltrione (CHEBI:140321) is a 2-{2-chloro-4-(methylsulfonyl)-3-[(tetrahydrofuran-2-ylmethoxy)methyl]benzoyl}cyclohexane-1,3-dione (CHEBI:140319)

Manual Xrefs	Databases
2429	PPDB