[(1R)-3-(benzenesulfonyl)-4-oxocyclopent-2-en-1-yl]methyl acetate

C14H14O5S — CID 11323859

IUPAC[(1R)-3-(benzenesulfonyl)-4-oxocyclopent-2-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C=C(S(=O)(=O)c2ccccc2)C(=O)C1
InChIInChI=1S/C14H14O5S/c1-10(15)19-9-11-7-13(16)14(8-11)20(17,18)12-5-3-2-4-6-12/h2-6,8,11H,7,9H2,1H3/t11-/m1/s1
InChIKeyUJLMWAPXQLUTEA-LLVKDONJSA-N
MW294.33 g/mol
LogP1.50
Rot. Bonds4

About [(1R)-3-(benzenesulfonyl)-4-oxocyclopent-2-en-1-yl]methyl acetate

[(1R)-3-(benzenesulfonyl)-4-oxocyclopent-2-en-1-yl]methyl acetate (PubChem CID 11323859) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is [(1R)-3-(benzenesulfonyl)-4-oxocyclopent-2-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R)-3-(benzenesulfonyl)-4-oxocyclopent-2-en-1-yl]methyl acetate
PubChem CID11323859
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name[(1R)-3-(benzenesulfonyl)-4-oxocyclopent-2-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C=C(S(=O)(=O)c2ccccc2)C(=O)C1
InChIInChI=1S/C14H14O5S/c1-10(15)19-9-11-7-13(16)14(8-11)20(17,18)12-5-3-2-4-6-12/h2-6,8,11H,7,9H2,1H3/t11-/m1/s1
InChIKeyUJLMWAPXQLUTEA-LLVKDONJSA-N
XLogP1.50
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-oxo-5-phenyl-2,3-dihydropyran-3-yl)methyl acetate
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(4aR,8aS)-3-(benzenesulfonyl)-4a-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 11347264
(2-methylidene-3-oxocyclobutyl)methyl acetate
CID 22467018
2-(benzenesulfonyl)prop-2-enyl acetate
CID 91999686
[(3E)-3-[2-(benzenesulfonyl)ethylidene]-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl acetate
CID 11003407
[(3S,6R)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-3-yl]methyl acetate
CID 102245159
CID 87966251
CID 87966251
benzenesulfonylbenzene;ethane;methanol
CID 123145310
benzenesulfonylbenzene;oxalic acid
CID 67897674
(6R)-4-(acetyloxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
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(1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)methyl acetate
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[(E)-4-(benzenesulfonyl)-2-methylbut-2-enyl] acetate
CID 13382269

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(benzenesulfonyl)-4-oxocyclopent-2-en-1-yl]methyl acetate?
The IUPAC name of [(1R)-3-(benzenesulfonyl)-4-oxocyclopent-2-en-1-yl]methyl acetate (CID 11323859) is [(1R)-3-(benzenesulfonyl)-4-oxocyclopent-2-en-1-yl]methyl acetate.
What is the SMILES notation for [(1R)-3-(benzenesulfonyl)-4-oxocyclopent-2-en-1-yl]methyl acetate?
The canonical SMILES for [(1R)-3-(benzenesulfonyl)-4-oxocyclopent-2-en-1-yl]methyl acetate is CC(=O)OC[C@H]1C=C(S(=O)(=O)c2ccccc2)C(=O)C1.
What is the InChIKey of [(1R)-3-(benzenesulfonyl)-4-oxocyclopent-2-en-1-yl]methyl acetate?
The InChIKey is UJLMWAPXQLUTEA-LLVKDONJSA-N. The full InChI is InChI=1S/C14H14O5S/c1-10(15)19-9-11-7-13(16)14(8-11)20(17,18)12-5-3-2-4-6-12/h2-6,8,11H,7,9H2,1H3/t11-/m1/s1.
What are the key properties of [(1R)-3-(benzenesulfonyl)-4-oxocyclopent-2-en-1-yl]methyl acetate?
[(1R)-3-(benzenesulfonyl)-4-oxocyclopent-2-en-1-yl]methyl acetate has a molecular weight of 294.33 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-(benzenesulfonyl)-4-oxocyclopent-2-en-1-yl]methyl acetate is sourced from PubChem (CID 11323859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).