CHEBI:59149 - 3-[(4-chlorophenylsulfonyloxy)methyl]-5,5-dimethylbutyrolactone

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-[(4-chlorophenylsulfonyloxy)methyl]-5,5-dimethylbutyrolactone
ChEBI ID CHEBI:59149
Definition A butan-4-olide having a (4-chlorophenylsulfonyloxy)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 No supplier information found for this compound.
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Formula C13H15ClO5S
Net Charge 0
Average Mass 318.77300
Monoisotopic Mass 318.03287
InChI InChI=1S/C13H15ClO5S/c1-13(2)7-9(12(15)19-13)8-18-20(16,17)11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3
InChIKey HDBZILYPRPDNTH-UHFFFAOYSA-N
SMILES CC1(C)CC(COS(=O)(=O)c2ccc(Cl)cc2)C(=O)O1
ChEBI Ontology
Outgoing 3-[(4-chlorophenylsulfonyloxy)methyl]-5,5-dimethylbutyrolactone (CHEBI:59149) is a arenesulfonate ester (CHEBI:38094)
3-[(4-chlorophenylsulfonyloxy)methyl]-5,5-dimethylbutyrolactone (CHEBI:59149) is a butan-4-olide (CHEBI:22950)
3-[(4-chlorophenylsulfonyloxy)methyl]-5,5-dimethylbutyrolactone (CHEBI:59149) is a monochlorobenzenes (CHEBI:83403)
IUPAC Name
(5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-chlorobenzene-1-sulfonate
Synonyms Sources
(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-chlorobenzenesulfonate IUPAC
3-(4-chlorobenzenesulfonyl)oxymethyl-5,5-dimethyldihydro-2(3H)-furanone ChEBI
3-[(4-chlorobenzenesulfonyl)oxymethyl]-5,5-dimethyldihydro-2(3H)-furanone ChEBI
Citations
Franot C, Roberts DW, Basketter DA, Benezra C, Lepoittevin JP (1994)
Structure-activity relationships for contact allergenic potential of gamma,gamma-dimethyl-gamma-butyrolactone derivatives. 2. Quantitative structure-skin sensitization relationships for alpha-substituted-alpha-methyl-gamma,gamma-dimethyl-gamma-butyrolactone s.
Chemical research in toxicology 7, 307-312 [PubMed:8075361]
[show Abstract]
Franot C, Roberts DW, Smith RG, Basketter DA, Benezra C, Lepoittevin JP (1994)
Structure-activity relationships for contact allergenic potential of gamma,gamma-dimethyl-gamma-butyrolactone derivatives. 1. Synthesis and electrophilic reactivity studies of alpha-(omega-substituted-alkyl)-gamma,gamma-dimethyl-gamma-butyrolacton es and correlation of skin sensitization potential and cross-sensitization patterns with structure.
Chemical research in toxicology 7, 297-306 [PubMed:8075360]
[show Abstract]
Last Modified
23 June 2016