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

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ChEBI Name 2-{2-chloro-4-(methylsulfonyl)-3-[(tetrahydrofuran-2-ylmethoxy)methyl]benzoyl}cyclohexane-1,3-dione ChEBI ID CHEBI:140319 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. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C20H23ClO7S Net Charge 0 Average Mass 442.912 Monoisotopic Mass 442.08530 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 SMILES C1(C(C(CCC1)=O)C(=O)C2=C(C(=C(C=C2)S(C)(=O)=O)COCC3OCCC3)Cl)=O ChEBI Ontology Outgoing 2-{2-chloro-4-(methylsulfonyl)-3-[(tetrahydrofuran-2-ylmethoxy)methyl]benzoyl}cyclohexane-1,3-dione (CHEBI:140319) is a β-triketone (CHEBI:140323) 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) Incoming (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 Xref Database 2429 PPDB View more database links Last Modified 04 March 2018

General Comment 2018-03-04 Note that this is the entry for material with unspecified stereochemistry. There are separate entries for the individual enantiomers [(R)- and (s)-tefuryltrionetefuryltrione] and for the racemate (tefuryltrione).