5-butylsulfonyl-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene

C11H15F3O2S — CID 24785401

IUPAC5-butylsulfonyl-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene
SMILESCCCCS(=O)(=O)C1(F)C2C=CC(C2)C1(F)F
InChIInChI=1S/C11H15F3O2S/c1-2-3-6-17(15,16)11(14)9-5-4-8(7-9)10(11,12)13/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyWLQUCJNPARHYFZ-UHFFFAOYSA-N
MW268.30 g/mol
LogP2.71
Rot. Bonds4

About 5-butylsulfonyl-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene

5-butylsulfonyl-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene (PubChem CID 24785401) has the molecular formula C11H15F3O2S and a molecular weight of 268.30 g/mol. Its IUPAC name is 5-butylsulfonyl-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-butylsulfonyl-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene
PubChem CID24785401
Molecular FormulaC11H15F3O2S
Molecular Weight268.30 g/mol
Exact Mass268.07
IUPAC Name5-butylsulfonyl-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene
SMILESCCCCS(=O)(=O)C1(F)C2C=CC(C2)C1(F)F
InChIInChI=1S/C11H15F3O2S/c1-2-3-6-17(15,16)11(14)9-5-4-8(7-9)10(11,12)13/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyWLQUCJNPARHYFZ-UHFFFAOYSA-N
XLogP2.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 52.71
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

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
4-(3,3-Difluorobutylsulfonylmethyl)-1-fluorocyclohexene
CID 59378325
5-[Bis(trifluoromethylsulfonyl)methylsulfonyl]bicyclo[2.2.1]hept-2-ene
CID 88547817
5-Ethenylsulfonyl-5-(trifluoromethyl)bicyclo[2.2.1]hept-2-ene
CID 89363113
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
1-Butylsulfonyl-2,3,4,5,5,6,6,7,7-nonafluorobicyclo[2.2.1]hept-2-ene
CID 141109040
1-(Trifluoromethylsulfonyl)bicyclo[2.2.1]hept-2-ene
CID 141332244

Frequently Asked Questions

What is the IUPAC name of 5-butylsulfonyl-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-butylsulfonyl-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene (CID 24785401) is 5-butylsulfonyl-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-butylsulfonyl-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-butylsulfonyl-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene is CCCCS(=O)(=O)C1(F)C2C=CC(C2)C1(F)F.
What is the InChIKey of 5-butylsulfonyl-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene?
The InChIKey is WLQUCJNPARHYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O2S/c1-2-3-6-17(15,16)11(14)9-5-4-8(7-9)10(11,12)13/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of 5-butylsulfonyl-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene?
5-butylsulfonyl-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene has a molecular weight of 268.30 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfonyl-5,6,6-trifluorobicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 24785401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).