3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.4]non-2-en-4-one

C21H19FO4S — CID 11176638

IUPAC3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.4]non-2-en-4-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3cccc(F)c3)C(=O)C3(CCCC3)O2)cc1
InChIInChI=1S/C21H19FO4S/c1-27(24,25)17-9-7-14(8-10-17)19-18(15-5-4-6-16(22)13-15)20(23)21(26-19)11-2-3-12-21/h4-10,13H,2-3,11-12H2,1H3
InChIKeyZTKRIJHGXQFXOU-UHFFFAOYSA-N
MW386.44 g/mol
LogP4.01
Rot. Bonds3

About 3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.4]non-2-en-4-one

3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.4]non-2-en-4-one (PubChem CID 11176638) has the molecular formula C21H19FO4S and a molecular weight of 386.44 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.4]non-2-en-4-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.4]non-2-en-4-one
PubChem CID11176638
Molecular FormulaC21H19FO4S
Molecular Weight386.44 g/mol
Exact Mass386.10
IUPAC Name3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.4]non-2-en-4-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3cccc(F)c3)C(=O)C3(CCCC3)O2)cc1
InChIInChI=1S/C21H19FO4S/c1-27(24,25)17-9-7-14(8-10-17)19-18(15-5-4-6-16(22)13-15)20(23)21(26-19)11-2-3-12-21/h4-10,13H,2-3,11-12H2,1H3
InChIKeyZTKRIJHGXQFXOU-UHFFFAOYSA-N
XLogP4.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.4]non-2-en-4-one?
The IUPAC name of 3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.4]non-2-en-4-one (CID 11176638) is 3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.4]non-2-en-4-one.
What is the SMILES notation for 3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.4]non-2-en-4-one?
The canonical SMILES for 3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.4]non-2-en-4-one is CS(=O)(=O)c1ccc(C2=C(c3cccc(F)c3)C(=O)C3(CCCC3)O2)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.4]non-2-en-4-one?
The InChIKey is ZTKRIJHGXQFXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO4S/c1-27(24,25)17-9-7-14(8-10-17)19-18(15-5-4-6-16(22)13-15)20(23)21(26-19)11-2-3-12-21/h4-10,13H,2-3,11-12H2,1H3.
What are the key properties of 3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.4]non-2-en-4-one?
3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.4]non-2-en-4-one has a molecular weight of 386.44 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.4]non-2-en-4-one is sourced from PubChem (CID 11176638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).