CHEBI:136658 - 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one

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ChEBI Name 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one
ChEBI ID CHEBI:136658
Definition A carbobicyclic compound that is bicyclo[3.2.1]oct-3-en-2-one which is substituted at positions 3 and 4 by 2-chloro-4-(methylsulfonyl)benzoyl and phenylthio groups, respectively.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C22H19ClO4S2
Net Charge 0
Average Mass 446.970
Monoisotopic Mass 446.04133
InChI InChI=1S/C22H19ClO4S2/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11H2,1H3
InChIKey VIXCLRUCUMWJFF-UHFFFAOYSA-N
SMILES C1CC2C(C(=C(C1C2)SC3=CC=CC=C3)C(C4=CC=C(C=C4Cl)S(C)(=O)=O)=O)=O
ChEBI Ontology
Outgoing 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one (CHEBI:136658) is a aromatic ketone (CHEBI:76224)
3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one (CHEBI:136658) is a carbobicyclic compound (CHEBI:36785)
3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one (CHEBI:136658) is a cyclic ketone (CHEBI:3992)
3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one (CHEBI:136658) is a monochlorobenzenes (CHEBI:83403)
3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one (CHEBI:136658) is a organic sulfide (CHEBI:16385)
3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one (CHEBI:136658) is a sulfone (CHEBI:35850)
Incoming (1R,5S)-benzobicyclon (CHEBI:136659) is a 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one (CHEBI:136658)
(1S,5R)-benzobicyclon (CHEBI:136660) is a 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one (CHEBI:136658)
IUPAC Name
3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one
Manual Xref Database
1168 PPDB
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Last Modified
28 March 2017
General Comment
2017-03-28 Note that this is the entry for material with unspecified stereochemistry. There are separate entries for the individual enantiomers [(1R,5S)-benzobicyclon and (1S,5R)-benzobicyclon] and for the racemate (benzobicyclon).