2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)spiro[4.4]non-2-ene

C22H23FO2S — CID 10523190

IUPAC2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)spiro[4.4]non-2-ene
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC3(CCCC3)C2)cc1
InChIInChI=1S/C22H23FO2S/c1-26(24,25)19-10-6-17(7-11-19)21-15-22(12-2-3-13-22)14-20(21)16-4-8-18(23)9-5-16/h4-11H,2-3,12-15H2,1H3
InChIKeyPMQKCWAUARTKGJ-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.49
Rot. Bonds3

About 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)spiro[4.4]non-2-ene

2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)spiro[4.4]non-2-ene (PubChem CID 10523190) has the molecular formula C22H23FO2S and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)spiro[4.4]non-2-ene.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)spiro[4.4]non-2-ene
PubChem CID10523190
Molecular FormulaC22H23FO2S
Molecular Weight370.49 g/mol
Exact Mass370.14
IUPAC Name2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)spiro[4.4]non-2-ene
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC3(CCCC3)C2)cc1
InChIInChI=1S/C22H23FO2S/c1-26(24,25)19-10-6-17(7-11-19)21-15-22(12-2-3-13-22)14-20(21)16-4-8-18(23)9-5-16/h4-11H,2-3,12-15H2,1H3
InChIKeyPMQKCWAUARTKGJ-UHFFFAOYSA-N
XLogP5.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)spiro[4.4]non-2-ene?
The IUPAC name of 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)spiro[4.4]non-2-ene (CID 10523190) is 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)spiro[4.4]non-2-ene.
What is the SMILES notation for 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)spiro[4.4]non-2-ene?
The canonical SMILES for 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)spiro[4.4]non-2-ene is CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC3(CCCC3)C2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)spiro[4.4]non-2-ene?
The InChIKey is PMQKCWAUARTKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FO2S/c1-26(24,25)19-10-6-17(7-11-19)21-15-22(12-2-3-13-22)14-20(21)16-4-8-18(23)9-5-16/h4-11H,2-3,12-15H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)spiro[4.4]non-2-ene?
2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)spiro[4.4]non-2-ene has a molecular weight of 370.49 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)spiro[4.4]non-2-ene is sourced from PubChem (CID 10523190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).