1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)bicyclo[2.2.1]hept-2-ene

C11H9F9O2S — CID 91285461

IUPAC1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)bicyclo[2.2.1]hept-2-ene
SMILESO=S(=O)(C12C=CC(CC1)C2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H9F9O2S/c12-8(13,10(16,17)18)9(14,15)11(19,20)23(21,22)7-3-1-6(5-7)2-4-7/h1,3,6H,2,4-5H2
InChIKeyDXIWSTUYJUTEAD-UHFFFAOYSA-N
MW376.24 g/mol
LogP3.94
Rot. Bonds4

About 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)bicyclo[2.2.1]hept-2-ene

1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 91285461) has the molecular formula C11H9F9O2S and a molecular weight of 376.24 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)bicyclo[2.2.1]hept-2-ene
PubChem CID91285461
Molecular FormulaC11H9F9O2S
Molecular Weight376.24 g/mol
Exact Mass376.02
IUPAC Name1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)bicyclo[2.2.1]hept-2-ene
SMILESO=S(=O)(C12C=CC(CC1)C2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H9F9O2S/c12-8(13,10(16,17)18)9(14,15)11(19,20)23(21,22)7-3-1-6(5-7)2-4-7/h1,3,6H,2,4-5H2
InChIKeyDXIWSTUYJUTEAD-UHFFFAOYSA-N
XLogP3.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)bicyclo[2.2.1]hept-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1,1,1,3,3,3-Hexafluoropropan-2-ylsulfonyl)bicyclo[2.2.1]hept-2-ene
CID 20811126
5-[Bis(trifluoromethylsulfonyl)methylsulfonyl]bicyclo[2.2.1]hept-2-ene
CID 88547817
5-[Bis(trifluoromethylsulfonyl)methylsulfonyl-difluoromethyl]bicyclo[2.2.1]hept-2-ene
CID 88547818
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-[Methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylbicyclo[2.2.1]hept-2-ene
CID 89707229
5-[3,3,3-Trifluoro-2-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene
CID 118400683
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
5-(1,1,1,3,3,3-Hexafluoro-2-methylsulfonylpropan-2-yl)bicyclo[2.2.1]hept-2-ene
CID 154534439
5-[3,3,3-Trifluoro-2-methylsulfonyl-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
CID 162548885

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)bicyclo[2.2.1]hept-2-ene (CID 91285461) is 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)bicyclo[2.2.1]hept-2-ene is O=S(=O)(C12C=CC(CC1)C2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is DXIWSTUYJUTEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F9O2S/c12-8(13,10(16,17)18)9(14,15)11(19,20)23(21,22)7-3-1-6(5-7)2-4-7/h1,3,6H,2,4-5H2.
What are the key properties of 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)bicyclo[2.2.1]hept-2-ene?
1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 376.24 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 91285461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).