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

C18H15FO3S — CID 10830272

IUPAC2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3cccc(F)c3)C(=O)CC2)cc1
InChIInChI=1S/C18H15FO3S/c1-23(21,22)15-7-5-12(6-8-15)16-9-10-17(20)18(16)13-3-2-4-14(19)11-13/h2-8,11H,9-10H2,1H3
InChIKeyZQRHHQIODRUYCQ-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.50
Rot. Bonds3

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

2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one (PubChem CID 10830272) has the molecular formula C18H15FO3S and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
PubChem CID10830272
Molecular FormulaC18H15FO3S
Molecular Weight330.38 g/mol
Exact Mass330.07
IUPAC Name2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3cccc(F)c3)C(=O)CC2)cc1
InChIInChI=1S/C18H15FO3S/c1-23(21,22)15-7-5-12(6-8-15)16-9-10-17(20)18(16)13-3-2-4-14(19)11-13/h2-8,11H,9-10H2,1H3
InChIKeyZQRHHQIODRUYCQ-UHFFFAOYSA-N
XLogP3.50
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The IUPAC name of 2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one (CID 10830272) is 2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one.
What is the SMILES notation for 2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The canonical SMILES for 2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one is CS(=O)(=O)c1ccc(C2=C(c3cccc(F)c3)C(=O)CC2)cc1.
What is the InChIKey of 2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The InChIKey is ZQRHHQIODRUYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FO3S/c1-23(21,22)15-7-5-12(6-8-15)16-9-10-17(20)18(16)13-3-2-4-14(19)11-13/h2-8,11H,9-10H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one has a molecular weight of 330.38 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one is sourced from PubChem (CID 10830272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).