5-fluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene

C8H11FO2S — CID 139978473

IUPAC5-fluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene
SMILESCS(=O)(=O)C1C2C=CC(C2)C1F
InChIInChI=1S/C8H11FO2S/c1-12(10,11)8-6-3-2-5(4-6)7(8)9/h2-3,5-8H,4H2,1H3
InChIKeyWYVYCLKVZRNHHT-UHFFFAOYSA-N
MW190.24 g/mol
LogP0.94
Rot. Bonds1

About 5-fluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene

5-fluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene (PubChem CID 139978473) has the molecular formula C8H11FO2S and a molecular weight of 190.24 g/mol. Its IUPAC name is 5-fluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-fluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene
PubChem CID139978473
Molecular FormulaC8H11FO2S
Molecular Weight190.24 g/mol
Exact Mass190.05
IUPAC Name5-fluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene
SMILESCS(=O)(=O)C1C2C=CC(C2)C1F
InChIInChI=1S/C8H11FO2S/c1-12(10,11)8-6-3-2-5(4-6)7(8)9/h2-3,5-8H,4H2,1H3
InChIKeyWYVYCLKVZRNHHT-UHFFFAOYSA-N
XLogP0.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-fluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene (CID 139978473) is 5-fluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-fluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-fluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene is CS(=O)(=O)C1C2C=CC(C2)C1F.
What is the InChIKey of 5-fluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene?
The InChIKey is WYVYCLKVZRNHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO2S/c1-12(10,11)8-6-3-2-5(4-6)7(8)9/h2-3,5-8H,4H2,1H3.
What are the key properties of 5-fluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene?
5-fluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene has a molecular weight of 190.24 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 139978473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).