4,5-bis(ethenyl)-2-(2-prop-1-en-2-ylsulfonylethyl)cyclopent-4-ene-1,3-dione

C14H16O4S — CID 144539938

IUPAC4,5-bis(ethenyl)-2-(2-prop-1-en-2-ylsulfonylethyl)cyclopent-4-ene-1,3-dione
SMILESC=CC1=C(C=C)C(=O)C(CCS(=O)(=O)C(=C)C)C1=O
InChIInChI=1S/C14H16O4S/c1-5-10-11(6-2)14(16)12(13(10)15)7-8-19(17,18)9(3)4/h5-6,12H,1-3,7-8H2,4H3
InChIKeyAEDPGFYYUDFHIO-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.76
Rot. Bonds6

About 4,5-bis(ethenyl)-2-(2-prop-1-en-2-ylsulfonylethyl)cyclopent-4-ene-1,3-dione

4,5-bis(ethenyl)-2-(2-prop-1-en-2-ylsulfonylethyl)cyclopent-4-ene-1,3-dione (PubChem CID 144539938) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4,5-bis(ethenyl)-2-(2-prop-1-en-2-ylsulfonylethyl)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4,5-bis(ethenyl)-2-(2-prop-1-en-2-ylsulfonylethyl)cyclopent-4-ene-1,3-dione
PubChem CID144539938
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC Name4,5-bis(ethenyl)-2-(2-prop-1-en-2-ylsulfonylethyl)cyclopent-4-ene-1,3-dione
SMILESC=CC1=C(C=C)C(=O)C(CCS(=O)(=O)C(=C)C)C1=O
InChIInChI=1S/C14H16O4S/c1-5-10-11(6-2)14(16)12(13(10)15)7-8-19(17,18)9(3)4/h5-6,12H,1-3,7-8H2,4H3
InChIKeyAEDPGFYYUDFHIO-UHFFFAOYSA-N
XLogP1.76
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(ethenyl)-2-(2-prop-1-en-2-ylsulfonylethyl)cyclopent-4-ene-1,3-dione?
The IUPAC name of 4,5-bis(ethenyl)-2-(2-prop-1-en-2-ylsulfonylethyl)cyclopent-4-ene-1,3-dione (CID 144539938) is 4,5-bis(ethenyl)-2-(2-prop-1-en-2-ylsulfonylethyl)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4,5-bis(ethenyl)-2-(2-prop-1-en-2-ylsulfonylethyl)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 4,5-bis(ethenyl)-2-(2-prop-1-en-2-ylsulfonylethyl)cyclopent-4-ene-1,3-dione is C=CC1=C(C=C)C(=O)C(CCS(=O)(=O)C(=C)C)C1=O.
What is the InChIKey of 4,5-bis(ethenyl)-2-(2-prop-1-en-2-ylsulfonylethyl)cyclopent-4-ene-1,3-dione?
The InChIKey is AEDPGFYYUDFHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-5-10-11(6-2)14(16)12(13(10)15)7-8-19(17,18)9(3)4/h5-6,12H,1-3,7-8H2,4H3.
What are the key properties of 4,5-bis(ethenyl)-2-(2-prop-1-en-2-ylsulfonylethyl)cyclopent-4-ene-1,3-dione?
4,5-bis(ethenyl)-2-(2-prop-1-en-2-ylsulfonylethyl)cyclopent-4-ene-1,3-dione has a molecular weight of 280.35 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(ethenyl)-2-(2-prop-1-en-2-ylsulfonylethyl)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 144539938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).