5,5,6-trifluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene

C8H9F3O2S — CID 24785400

IUPAC5,5,6-trifluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene
SMILESCS(=O)(=O)C1(F)C2C=CC(C2)C1(F)F
InChIInChI=1S/C8H9F3O2S/c1-14(12,13)8(11)6-3-2-5(4-6)7(8,9)10/h2-3,5-6H,4H2,1H3
InChIKeyBMABHYCVNRTYPY-UHFFFAOYSA-N
MW226.22 g/mol
LogP1.54
Rot. Bonds1

About 5,5,6-trifluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene

5,5,6-trifluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene (PubChem CID 24785400) has the molecular formula C8H9F3O2S and a molecular weight of 226.22 g/mol. Its IUPAC name is 5,5,6-trifluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5,5,6-trifluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene
PubChem CID24785400
Molecular FormulaC8H9F3O2S
Molecular Weight226.22 g/mol
Exact Mass226.03
IUPAC Name5,5,6-trifluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene
SMILESCS(=O)(=O)C1(F)C2C=CC(C2)C1(F)F
InChIInChI=1S/C8H9F3O2S/c1-14(12,13)8(11)6-3-2-5(4-6)7(8,9)10/h2-3,5-6H,4H2,1H3
InChIKeyBMABHYCVNRTYPY-UHFFFAOYSA-N
XLogP1.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R)-2-methylsulfonylbicyclo[2.2.1]hept-2-ene
CID 15506632
5-(1,1,1,3,3,3-Hexafluoropropan-2-ylsulfonyl)bicyclo[2.2.1]hept-2-ene
CID 20811126
5-[2-(Trifluoromethylsulfonyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 58104799
5-[2-Methyl-3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene
CID 58104806
5-[Bis(trifluoromethylsulfonyl)methylsulfonyl]bicyclo[2.2.1]hept-2-ene
CID 88547817
5-(1,1,2,2-Tetrafluoro-2-methylsulfonylethyl)bicyclo[2.2.1]hept-2-ene
CID 89134607
5-Ethenylsulfonyl-5-(trifluoromethyl)bicyclo[2.2.1]hept-2-ene
CID 89363113
5-[Difluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethyl]bicyclo[2.2.1]hept-2-ene
CID 89707224
5-[[Methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethyl]bicyclo[2.2.1]hept-2-ene
CID 89707225
5-[Methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylbicyclo[2.2.1]hept-2-ene
CID 89707229
1-(1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonyl)bicyclo[2.2.1]hept-2-ene
CID 91285461
5-Fluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene
CID 139978473

Frequently Asked Questions

What is the IUPAC name of 5,5,6-trifluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5,5,6-trifluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene (CID 24785400) is 5,5,6-trifluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5,5,6-trifluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5,5,6-trifluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene is CS(=O)(=O)C1(F)C2C=CC(C2)C1(F)F.
What is the InChIKey of 5,5,6-trifluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene?
The InChIKey is BMABHYCVNRTYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O2S/c1-14(12,13)8(11)6-3-2-5(4-6)7(8,9)10/h2-3,5-6H,4H2,1H3.
What are the key properties of 5,5,6-trifluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene?
5,5,6-trifluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene has a molecular weight of 226.22 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6-trifluoro-6-methylsulfonylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 24785400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).