1-[4,4-diethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene

C22H25FO2S — CID 10022177

IUPAC1-[4,4-diethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene
SMILESCCC1(CC)CC(c2ccc(F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C22H25FO2S/c1-4-22(5-2)14-20(16-6-10-18(23)11-7-16)21(15-22)17-8-12-19(13-9-17)26(3,24)25/h6-13H,4-5,14-15H2,1-3H3
InChIKeyWVOYZEONSBZBRS-UHFFFAOYSA-N
MW372.51 g/mol
LogP5.74
Rot. Bonds5

About 1-[4,4-diethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene

1-[4,4-diethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene (PubChem CID 10022177) has the molecular formula C22H25FO2S and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-[4,4-diethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[4,4-diethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene
PubChem CID10022177
Molecular FormulaC22H25FO2S
Molecular Weight372.51 g/mol
Exact Mass372.16
IUPAC Name1-[4,4-diethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene
SMILESCCC1(CC)CC(c2ccc(F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C22H25FO2S/c1-4-22(5-2)14-20(16-6-10-18(23)11-7-16)21(15-22)17-8-12-19(13-9-17)26(3,24)25/h6-13H,4-5,14-15H2,1-3H3
InChIKeyWVOYZEONSBZBRS-UHFFFAOYSA-N
XLogP5.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4,4-diethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-diethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene?
The IUPAC name of 1-[4,4-diethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene (CID 10022177) is 1-[4,4-diethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene.
What is the SMILES notation for 1-[4,4-diethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene?
The canonical SMILES for 1-[4,4-diethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene is CCC1(CC)CC(c2ccc(F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of 1-[4,4-diethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene?
The InChIKey is WVOYZEONSBZBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FO2S/c1-4-22(5-2)14-20(16-6-10-18(23)11-7-16)21(15-22)17-8-12-19(13-9-17)26(3,24)25/h6-13H,4-5,14-15H2,1-3H3.
What are the key properties of 1-[4,4-diethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene?
1-[4,4-diethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene has a molecular weight of 372.51 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-diethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-fluorobenzene is sourced from PubChem (CID 10022177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).