3-(4-methylsulfonylphenyl)-2-(2-phenylethynyl)cyclopent-2-en-1-one

C20H16O3S — CID 10520866

IUPAC3-(4-methylsulfonylphenyl)-2-(2-phenylethynyl)cyclopent-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C2=C(C#Cc3ccccc3)C(=O)CC2)cc1
InChIInChI=1S/C20H16O3S/c1-24(22,23)17-10-8-16(9-11-17)18-13-14-20(21)19(18)12-7-15-5-3-2-4-6-15/h2-6,8-11H,13-14H2,1H3
InChIKeySYCDCMGVFQIMAR-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.26
Rot. Bonds2

About 3-(4-methylsulfonylphenyl)-2-(2-phenylethynyl)cyclopent-2-en-1-one

3-(4-methylsulfonylphenyl)-2-(2-phenylethynyl)cyclopent-2-en-1-one (PubChem CID 10520866) has the molecular formula C20H16O3S and a molecular weight of 336.41 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-2-(2-phenylethynyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-2-(2-phenylethynyl)cyclopent-2-en-1-one
PubChem CID10520866
Molecular FormulaC20H16O3S
Molecular Weight336.41 g/mol
Exact Mass336.08
IUPAC Name3-(4-methylsulfonylphenyl)-2-(2-phenylethynyl)cyclopent-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C2=C(C#Cc3ccccc3)C(=O)CC2)cc1
InChIInChI=1S/C20H16O3S/c1-24(22,23)17-10-8-16(9-11-17)18-13-14-20(21)19(18)12-7-15-5-3-2-4-6-15/h2-6,8-11H,13-14H2,1H3
InChIKeySYCDCMGVFQIMAR-UHFFFAOYSA-N
XLogP3.26
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-2-(2-phenylethynyl)cyclopent-2-en-1-one?
The IUPAC name of 3-(4-methylsulfonylphenyl)-2-(2-phenylethynyl)cyclopent-2-en-1-one (CID 10520866) is 3-(4-methylsulfonylphenyl)-2-(2-phenylethynyl)cyclopent-2-en-1-one.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-2-(2-phenylethynyl)cyclopent-2-en-1-one?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-2-(2-phenylethynyl)cyclopent-2-en-1-one is CS(=O)(=O)c1ccc(C2=C(C#Cc3ccccc3)C(=O)CC2)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-2-(2-phenylethynyl)cyclopent-2-en-1-one?
The InChIKey is SYCDCMGVFQIMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O3S/c1-24(22,23)17-10-8-16(9-11-17)18-13-14-20(21)19(18)12-7-15-5-3-2-4-6-15/h2-6,8-11H,13-14H2,1H3.
What are the key properties of 3-(4-methylsulfonylphenyl)-2-(2-phenylethynyl)cyclopent-2-en-1-one?
3-(4-methylsulfonylphenyl)-2-(2-phenylethynyl)cyclopent-2-en-1-one has a molecular weight of 336.41 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-2-(2-phenylethynyl)cyclopent-2-en-1-one is sourced from PubChem (CID 10520866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).