EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:141415 - 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

ChEBI IDCHEBI:141415
ChEBI Name3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
Stars
DefinitionA carbobicyclic compound that is 4-hydroxybicyclo[3.2.1]oct-3-en-2-one in which position 3 is substituted by a 2-chloro-4-(methylsulfonyl)benzoyl group.
Last Modified10 May 2019
SubmitterAdnan
DownloadsMolfile
FormulaC16H15ClO5S
Net Charge0
Average Mass354.811
Monoisotopic Mass354.03287
SMILESCS(=O)(=O)c1ccc(C(=O)C2=C(O)C3CCC(C3)C2=O)c(Cl)c1
InChIInChI=1S/C16H15ClO5S/c1-23(21,22)10-4-5-11(12(17)7-10)16(20)13-14(18)8-2-3-9(6-8)15(13)19/h4-5,7-9,18H,2-3,6H2,1H3
InChIKeySGSXVTQBXFCKBP-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CHEBI:141415) is a aromatic ketone (CHEBI:76224)
3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CHEBI:141415) is a carbobicyclic compound (CHEBI:36785)
3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CHEBI:141415) is a enol (CHEBI:33823)
3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CHEBI:141415) is a monochlorobenzenes (CHEBI:83403)
3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CHEBI:141415) is a sulfone (CHEBI:35850)
Incoming Relation(s)
(1R,5S)-benzobicyclon hydrolysate (CHEBI:141408) is a 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CHEBI:141415)
(1S,5R)-benzobicyclon hydrolysate (CHEBI:141409) is a 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CHEBI:141415)
IUPAC Name 
3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one