EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:48457 - 1-(2-oxo-2-phenylethyl)tetrahydrothiophenium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate

ChEBI IDCHEBI:48457
ChEBI Name1-(2-oxo-2-phenylethyl)tetrahydrothiophenium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate
Stars
Last Modified5 March 2012
Submitterhcourrier
DownloadsMolfile
FormulaC12H13F2O6S.C12H15OS
Net Charge0
Average Mass530.611
Monoisotopic Mass530.12445
SMILESO=C(C[S+]1CCCC1)c1ccccc1.O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2
InChIInChI=1S/C12H14F2O6S.C12H15OS/c13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h6-8H,1-5H2,(H,17,18,19);1-3,6-7H,4-5,8-10H2/q;+1/p-1
InChIKeyQXKFBIAIPSRQSQ-UHFFFAOYSA-M
ChEBI Ontology
Outgoing Relation(s)
1-(2-oxo-2-phenylethyl)tetrahydrothiophenium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate (CHEBI:48457) has functional parent idramantone (CHEBI:48581)
1-(2-oxo-2-phenylethyl)tetrahydrothiophenium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate (CHEBI:48457) has part 1-(2-oxo-2-phenylethyl)tetrahydrothiophenium (CHEBI:48598)
1-(2-oxo-2-phenylethyl)tetrahydrothiophenium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate (CHEBI:48457) is a organic salt (CHEBI:24868)
IUPAC Name 
1-(2-oxo-2-phenylethyl)tetrahydrothiophenium 1,1-difluoro-2-oxo-2-[(4-oxoadamantan-1-yl)oxy]ethanesulfonate
Manual XrefsDatabases
EP1873143Patent