6-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene

C21H21FO2S — CID 10155221

IUPAC6-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC3(CCC3)C2)cc1
InChIInChI=1S/C21H21FO2S/c1-25(23,24)18-9-5-16(6-10-18)20-14-21(11-2-12-21)13-19(20)15-3-7-17(22)8-4-15/h3-10H,2,11-14H2,1H3
InChIKeyWSMKPFRGAQKKFX-UHFFFAOYSA-N
MW356.46 g/mol
LogP5.10
Rot. Bonds3

About 6-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene

6-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene (PubChem CID 10155221) has the molecular formula C21H21FO2S and a molecular weight of 356.46 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene.

Molecular Properties

Compound Name6-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene
PubChem CID10155221
Molecular FormulaC21H21FO2S
Molecular Weight356.46 g/mol
Exact Mass356.12
IUPAC Name6-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC3(CCC3)C2)cc1
InChIInChI=1S/C21H21FO2S/c1-25(23,24)18-9-5-16(6-10-18)20-14-21(11-2-12-21)13-19(20)15-3-7-17(22)8-4-15/h3-10H,2,11-14H2,1H3
InChIKeyWSMKPFRGAQKKFX-UHFFFAOYSA-N
XLogP5.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 55.10
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 6-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene?
The IUPAC name of 6-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene (CID 10155221) is 6-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene.
What is the SMILES notation for 6-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene?
The canonical SMILES for 6-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene is CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC3(CCC3)C2)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene?
The InChIKey is WSMKPFRGAQKKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO2S/c1-25(23,24)18-9-5-16(6-10-18)20-14-21(11-2-12-21)13-19(20)15-3-7-17(22)8-4-15/h3-10H,2,11-14H2,1H3.
What are the key properties of 6-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene?
6-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene has a molecular weight of 356.46 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene is sourced from PubChem (CID 10155221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).