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

ChEBI IDCHEBI:136658
ChEBI Name3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one
Stars
DefinitionA 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.
Last Modified28 March 2017
SubmitterGareth Owen
DownloadsMolfile
FormulaC22H19ClO4S2
Net Charge0
Average Mass446.977
Monoisotopic Mass446.04133
SMILESCS(=O)(=O)c1ccc(C(=O)C2=C(Sc3ccccc3)C3CCC(C3)C2=O)c(Cl)c1
InChIInChI=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
InChIKeyVIXCLRUCUMWJFF-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
(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 XrefsDatabases
1168PPDB