5-[2-(3-fluoro-4-methylsulfonylphenyl)cyclopenten-1-yl]-2-methylbenzonitrile

C20H18FNO2S — CID 70010987

IUPAC5-[2-(3-fluoro-4-methylsulfonylphenyl)cyclopenten-1-yl]-2-methylbenzonitrile
SMILESCc1ccc(C2=C(c3ccc(S(C)(=O)=O)c(F)c3)CCC2)cc1C#N
InChIInChI=1S/C20H18FNO2S/c1-13-6-7-14(10-16(13)12-22)17-4-3-5-18(17)15-8-9-20(19(21)11-15)25(2,23)24/h6-11H,3-5H2,1-2H3
InChIKeyUICBWGMDBFBMEC-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.50
Rot. Bonds3

About 5-[2-(3-fluoro-4-methylsulfonylphenyl)cyclopenten-1-yl]-2-methylbenzonitrile

5-[2-(3-fluoro-4-methylsulfonylphenyl)cyclopenten-1-yl]-2-methylbenzonitrile (PubChem CID 70010987) has the molecular formula C20H18FNO2S and a molecular weight of 355.43 g/mol. Its IUPAC name is 5-[2-(3-fluoro-4-methylsulfonylphenyl)cyclopenten-1-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name5-[2-(3-fluoro-4-methylsulfonylphenyl)cyclopenten-1-yl]-2-methylbenzonitrile
PubChem CID70010987
Molecular FormulaC20H18FNO2S
Molecular Weight355.43 g/mol
Exact Mass355.10
IUPAC Name5-[2-(3-fluoro-4-methylsulfonylphenyl)cyclopenten-1-yl]-2-methylbenzonitrile
SMILESCc1ccc(C2=C(c3ccc(S(C)(=O)=O)c(F)c3)CCC2)cc1C#N
InChIInChI=1S/C20H18FNO2S/c1-13-6-7-14(10-16(13)12-22)17-4-3-5-18(17)15-8-9-20(19(21)11-15)25(2,23)24/h6-11H,3-5H2,1-2H3
InChIKeyUICBWGMDBFBMEC-UHFFFAOYSA-N
XLogP4.50
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.50
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 5-[2-(3-fluoro-4-methylsulfonylphenyl)cyclopenten-1-yl]-2-methylbenzonitrile?
The IUPAC name of 5-[2-(3-fluoro-4-methylsulfonylphenyl)cyclopenten-1-yl]-2-methylbenzonitrile (CID 70010987) is 5-[2-(3-fluoro-4-methylsulfonylphenyl)cyclopenten-1-yl]-2-methylbenzonitrile.
What is the SMILES notation for 5-[2-(3-fluoro-4-methylsulfonylphenyl)cyclopenten-1-yl]-2-methylbenzonitrile?
The canonical SMILES for 5-[2-(3-fluoro-4-methylsulfonylphenyl)cyclopenten-1-yl]-2-methylbenzonitrile is Cc1ccc(C2=C(c3ccc(S(C)(=O)=O)c(F)c3)CCC2)cc1C#N.
What is the InChIKey of 5-[2-(3-fluoro-4-methylsulfonylphenyl)cyclopenten-1-yl]-2-methylbenzonitrile?
The InChIKey is UICBWGMDBFBMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO2S/c1-13-6-7-14(10-16(13)12-22)17-4-3-5-18(17)15-8-9-20(19(21)11-15)25(2,23)24/h6-11H,3-5H2,1-2H3.
What are the key properties of 5-[2-(3-fluoro-4-methylsulfonylphenyl)cyclopenten-1-yl]-2-methylbenzonitrile?
5-[2-(3-fluoro-4-methylsulfonylphenyl)cyclopenten-1-yl]-2-methylbenzonitrile has a molecular weight of 355.43 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-fluoro-4-methylsulfonylphenyl)cyclopenten-1-yl]-2-methylbenzonitrile is sourced from PubChem (CID 70010987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).