[2-(benzenesulfonylmethyl)-3-oxocyclopenten-1-yl] acetate

C14H14O5S — CID 22467063

IUPAC[2-(benzenesulfonylmethyl)-3-oxocyclopenten-1-yl] acetate
SMILESCC(=O)OC1=C(CS(=O)(=O)c2ccccc2)C(=O)CC1
InChIInChI=1S/C14H14O5S/c1-10(15)19-14-8-7-13(16)12(14)9-20(17,18)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
InChIKeyGPGXFOZCIHAAAP-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.64
Rot. Bonds4

About [2-(benzenesulfonylmethyl)-3-oxocyclopenten-1-yl] acetate

[2-(benzenesulfonylmethyl)-3-oxocyclopenten-1-yl] acetate (PubChem CID 22467063) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is [2-(benzenesulfonylmethyl)-3-oxocyclopenten-1-yl] acetate.

Molecular Properties

Compound Name[2-(benzenesulfonylmethyl)-3-oxocyclopenten-1-yl] acetate
PubChem CID22467063
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name[2-(benzenesulfonylmethyl)-3-oxocyclopenten-1-yl] acetate
SMILESCC(=O)OC1=C(CS(=O)(=O)c2ccccc2)C(=O)CC1
InChIInChI=1S/C14H14O5S/c1-10(15)19-14-8-7-13(16)12(14)9-20(17,18)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
InChIKeyGPGXFOZCIHAAAP-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonylmethyl)-3-oxocyclopenten-1-yl] acetate?
The IUPAC name of [2-(benzenesulfonylmethyl)-3-oxocyclopenten-1-yl] acetate (CID 22467063) is [2-(benzenesulfonylmethyl)-3-oxocyclopenten-1-yl] acetate.
What is the SMILES notation for [2-(benzenesulfonylmethyl)-3-oxocyclopenten-1-yl] acetate?
The canonical SMILES for [2-(benzenesulfonylmethyl)-3-oxocyclopenten-1-yl] acetate is CC(=O)OC1=C(CS(=O)(=O)c2ccccc2)C(=O)CC1.
What is the InChIKey of [2-(benzenesulfonylmethyl)-3-oxocyclopenten-1-yl] acetate?
The InChIKey is GPGXFOZCIHAAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S/c1-10(15)19-14-8-7-13(16)12(14)9-20(17,18)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3.
What are the key properties of [2-(benzenesulfonylmethyl)-3-oxocyclopenten-1-yl] acetate?
[2-(benzenesulfonylmethyl)-3-oxocyclopenten-1-yl] acetate has a molecular weight of 294.33 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonylmethyl)-3-oxocyclopenten-1-yl] acetate is sourced from PubChem (CID 22467063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).