2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one

C20H17FO3S — CID 10832104

IUPAC2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C2=C(/C=C/c3ccc(F)cc3)C(=O)CC2)cc1
InChIInChI=1S/C20H17FO3S/c1-25(23,24)17-9-5-15(6-10-17)18-12-13-20(22)19(18)11-4-14-2-7-16(21)8-3-14/h2-11H,12-13H2,1H3/b11-4+
InChIKeyWLPAWGDABFYIPX-NYYWCZLTSA-N
MW356.42 g/mol
LogP4.06
Rot. Bonds4

About 2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one

2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one (PubChem CID 10832104) has the molecular formula C20H17FO3S and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
PubChem CID10832104
Molecular FormulaC20H17FO3S
Molecular Weight356.42 g/mol
Exact Mass356.09
IUPAC Name2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C2=C(/C=C/c3ccc(F)cc3)C(=O)CC2)cc1
InChIInChI=1S/C20H17FO3S/c1-25(23,24)17-9-5-15(6-10-17)18-12-13-20(22)19(18)11-4-14-2-7-16(21)8-3-14/h2-11H,12-13H2,1H3/b11-4+
InChIKeyWLPAWGDABFYIPX-NYYWCZLTSA-N
XLogP4.06
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The IUPAC name of 2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one (CID 10832104) is 2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one.
What is the SMILES notation for 2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The canonical SMILES for 2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one is CS(=O)(=O)c1ccc(C2=C(/C=C/c3ccc(F)cc3)C(=O)CC2)cc1.
What is the InChIKey of 2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The InChIKey is WLPAWGDABFYIPX-NYYWCZLTSA-N. The full InChI is InChI=1S/C20H17FO3S/c1-25(23,24)17-9-5-15(6-10-17)18-12-13-20(22)19(18)11-4-14-2-7-16(21)8-3-14/h2-11H,12-13H2,1H3/b11-4+.
What are the key properties of 2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one has a molecular weight of 356.42 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-fluorophenyl)ethenyl]-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one is sourced from PubChem (CID 10832104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).