CHEBI:59150 - 3-[(4-nitrophenylsulfonyloxy)methyl]-5,5-dimethylbutyrolactone

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-[(4-nitrophenylsulfonyloxy)methyl]-5,5-dimethylbutyrolactone
ChEBI ID CHEBI:59150
Definition A butan-4-olide having a (4-nitrophenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C13H15NO7S
Net Charge 0
Average Mass 329.32600
Monoisotopic Mass 329.05692
InChI InChI=1S/C13H15NO7S/c1-13(2)7-9(12(15)21-13)8-20-22(18,19)11-5-3-10(4-6-11)14(16)17/h3-6,9H,7-8H2,1-2H3
InChIKey CIWYMYLIHUQJMN-UHFFFAOYSA-N
SMILES CC1(C)CC(COS(=O)(=O)c2ccc(cc2)[N+]([O-])=O)C(=O)O1
ChEBI Ontology
Outgoing 3-[(4-nitrophenylsulfonyloxy)methyl]-5,5-dimethylbutyrolactone (CHEBI:59150) is a C-nitro compound (CHEBI:35716)
3-[(4-nitrophenylsulfonyloxy)methyl]-5,5-dimethylbutyrolactone (CHEBI:59150) is a arenesulfonate ester (CHEBI:38094)
3-[(4-nitrophenylsulfonyloxy)methyl]-5,5-dimethylbutyrolactone (CHEBI:59150) is a butan-4-olide (CHEBI:22950)
IUPAC Name
(5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-nitrobenzene-1-sulfonate
Synonyms Sources
(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-nitrobenzenesulfonate IUPAC
3-(4-nitrobenzenesulfonyloxy)methyl-5,5-dimethylbutyrolactone ChEBI
3-(4-nitrobenzenesulfonyloxy)methyl-5,5-dimethyldihydro-2(3H)-furanone ChEBI
3-[(4-nitrobenzenesulfonyloxy)methyl]-5,5-dimethylbutyrolactone ChEBI
5,5-dimethyl-3-(4-nitrobenzenesulfonyloxy)methyldihydro-2(3H)-furanone ChEBI
Citations Waiting for Citations Types Sources
8075360 PubMed citation Europe PMC
8075361 PubMed citation Europe PMC
Last Modified
23 June 2016