2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one

C18H14F2O3S — CID 10521660

IUPAC2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)C(=O)CC2)cc1
InChIInChI=1S/C18H14F2O3S/c1-24(22,23)13-5-2-11(3-6-13)14-7-9-17(21)18(14)12-4-8-15(19)16(20)10-12/h2-6,8,10H,7,9H2,1H3
InChIKeyZBDNKMRXKULILB-UHFFFAOYSA-N
MW348.37 g/mol
LogP3.64
Rot. Bonds3

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

2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one (PubChem CID 10521660) has the molecular formula C18H14F2O3S and a molecular weight of 348.37 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
PubChem CID10521660
Molecular FormulaC18H14F2O3S
Molecular Weight348.37 g/mol
Exact Mass348.06
IUPAC Name2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)C(=O)CC2)cc1
InChIInChI=1S/C18H14F2O3S/c1-24(22,23)13-5-2-11(3-6-13)14-7-9-17(21)18(14)12-4-8-15(19)16(20)10-12/h2-6,8,10H,7,9H2,1H3
InChIKeyZBDNKMRXKULILB-UHFFFAOYSA-N
XLogP3.64
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.64
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-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The IUPAC name of 2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one (CID 10521660) is 2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one.
What is the SMILES notation for 2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The canonical SMILES for 2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one is CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)C(=O)CC2)cc1.
What is the InChIKey of 2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The InChIKey is ZBDNKMRXKULILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2O3S/c1-24(22,23)13-5-2-11(3-6-13)14-7-9-17(21)18(14)12-4-8-15(19)16(20)10-12/h2-6,8,10H,7,9H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one has a molecular weight of 348.37 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one is sourced from PubChem (CID 10521660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).