2-(benzenesulfonylmethyl)-3-(methoxymethoxy)cyclopent-2-en-1-one

C14H16O5S — CID 86164356

IUPAC2-(benzenesulfonylmethyl)-3-(methoxymethoxy)cyclopent-2-en-1-one
SMILESCOCOC1=C(CS(=O)(=O)c2ccccc2)C(=O)CC1
InChIInChI=1S/C14H16O5S/c1-18-10-19-14-8-7-13(15)12(14)9-20(16,17)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyUNGDFJLWYNXDRP-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.70
Rot. Bonds6

About 2-(benzenesulfonylmethyl)-3-(methoxymethoxy)cyclopent-2-en-1-one

2-(benzenesulfonylmethyl)-3-(methoxymethoxy)cyclopent-2-en-1-one (PubChem CID 86164356) has the molecular formula C14H16O5S and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-3-(methoxymethoxy)cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-3-(methoxymethoxy)cyclopent-2-en-1-one
PubChem CID86164356
Molecular FormulaC14H16O5S
Molecular Weight296.34 g/mol
Exact Mass296.07
IUPAC Name2-(benzenesulfonylmethyl)-3-(methoxymethoxy)cyclopent-2-en-1-one
SMILESCOCOC1=C(CS(=O)(=O)c2ccccc2)C(=O)CC1
InChIInChI=1S/C14H16O5S/c1-18-10-19-14-8-7-13(15)12(14)9-20(16,17)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyUNGDFJLWYNXDRP-UHFFFAOYSA-N
XLogP1.70
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(Benzenesulfonylmethyl)-3-(methoxymethoxy)-5,5-dimethylcyclohex-2-en-1-one
CID 10569019
[2-(Benzenesulfonylmethyl)-3-oxocyclopenten-1-yl] acetate
CID 22467063
2-[4-(Benzenesulfonyl)-3-methylbut-2-enyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 77142730
2-(Benzenesulfonylmethyl)-3-hydroxycyclopent-2-en-1-one
CID 86164346
1-[3-(Benzenesulfonyl)-6-methyl-2-methylidene-3,4-dihydropyran-5-yl]ethanone
CID 9971581
1-[6-(benzenesulfonylmethyl)-2-methyl-4H-pyran-3-yl]ethanone
CID 10402075
1-[(2S,3S)-2-(benzenesulfonylmethyl)-3,5-dimethyl-2,3-dihydrofuran-4-yl]ethanone
CID 10637560
4-(Benzenesulfonyl)-5-(dimethoxymethyl)-2-methylcyclohex-2-en-1-one
CID 12827098
4-(Benzenesulfonyl)-1-(1,3-dioxolan-2-yl)pentan-2-one
CID 14682673
3-(Benzenesulfonyl)-4-(1,3-dioxolan-2-yl)butan-2-one
CID 14913015
1-[2-(Benzenesulfonylmethyl)-3,5-dimethyl-2,3-dihydrofuran-4-yl]ethanone
CID 15324771
1-[3-(Benzenesulfonyl)-2,7-dimethyl-1,6-dioxaspiro[4.4]nona-2,7-dien-8-yl]ethanone
CID 21728800

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-3-(methoxymethoxy)cyclopent-2-en-1-one?
The IUPAC name of 2-(benzenesulfonylmethyl)-3-(methoxymethoxy)cyclopent-2-en-1-one (CID 86164356) is 2-(benzenesulfonylmethyl)-3-(methoxymethoxy)cyclopent-2-en-1-one.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-3-(methoxymethoxy)cyclopent-2-en-1-one?
The canonical SMILES for 2-(benzenesulfonylmethyl)-3-(methoxymethoxy)cyclopent-2-en-1-one is COCOC1=C(CS(=O)(=O)c2ccccc2)C(=O)CC1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-3-(methoxymethoxy)cyclopent-2-en-1-one?
The InChIKey is UNGDFJLWYNXDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5S/c1-18-10-19-14-8-7-13(15)12(14)9-20(16,17)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3.
What are the key properties of 2-(benzenesulfonylmethyl)-3-(methoxymethoxy)cyclopent-2-en-1-one?
2-(benzenesulfonylmethyl)-3-(methoxymethoxy)cyclopent-2-en-1-one has a molecular weight of 296.34 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-3-(methoxymethoxy)cyclopent-2-en-1-one is sourced from PubChem (CID 86164356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).