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CHEBI:136659 - (1R,5S)-benzobicyclon

ChEBI IDCHEBI:136659
ChEBI Name(1R,5S)-benzobicyclon
Stars
ASCII Name(1R,5S)-benzobicyclon
DefinitionA 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one that has (1R,5S) configuration. The proherbicide benzobicyclon is a racemate consisting of equimolar amounts of this compound and its enantiomer.
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)[C@H]3CC[C@H](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/t13-,14+/m1/s1
InChIKeyVIXCLRUCUMWJFF-KGLIPLIRSA-N
ChEBI Ontology
Outgoing 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)
(1R,5S)-benzobicyclon (CHEBI:136659) is enantiomer of (1S,5R)-benzobicyclon (CHEBI:136660)
Incoming Relation(s)
benzobicyclon (CHEBI:81812) has part (1R,5S)-benzobicyclon (CHEBI:136659)
(1S,5R)-benzobicyclon (CHEBI:136660) is enantiomer of (1R,5S)-benzobicyclon (CHEBI:136659)
IUPAC Name 
(1R,5S)-3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one