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

PropertiesImage
MNX_IDMNXM43555 Image of MNXM43555
referencechebi:136658
formulaC22H19ClO4S2
global charge0
mol weight446.977
InChIKeyVIXCLRUCUMWJFF-UHFFFAOYSA-N
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
SMILESCS(=O)(=O)C1=CC=C(C(=O)C2=C(SC3=CC=CC=C3)C3CCC(C3)C2=O)C(Cl)=C1
MNX internals
InChI (mnx)InChI=1/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? Image of MNXM43555
SMILES (mnx)[CH3:1][S:29]([C:16]1=[CH:12][C:18]([Cl:23])=[C:17]([C:21]([C:19]2=[C:22]([S:28][C:15]3=[CH:5][CH:3]=[CH:2][CH:4]=[CH:6]3)[CH:14]3[CH2:8][CH2:7][CH:13]([CH2:11]3)[C:20]2=[O:24])=[O:25])[CH:10]=[CH:9]1)(=[O:26])=[O:27]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

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

seed.compound:cpd19800
seedM:cpd19800
kegg.compound:C18536
keggC:C18536
VIXCLRUCUMWJFF-UHFFFAOYSA-N 		Benzobicyclon

CHEBI:81812
chebi:81812 		benzobicyclon
3-(2-chloro-4-mesylbenzoyl)-2-phenylthiobicyclo[3.2.1]oct-2-en-4-one
3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one
BZB
Show-Ace
benzobicyclone
rac-(1R,5S)-3-[2-chloro-4-(methanesulfonyl)benzoyl]-4-(phenylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one
rac-(1R,5S)-3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one

keggC:M_C18536
seedM:M_cpd19800 		secondary/obsolete/fantasy identifier