5-[3,3,3-trifluoro-2-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene

C11H12F6O2S — CID 118400683

IUPAC5-[3,3,3-trifluoro-2-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene
SMILESO=S(=O)(C(CC1CC2C=CC1C2)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6O2S/c12-10(13,14)9(20(18,19)11(15,16)17)5-8-4-6-1-2-7(8)3-6/h1-2,6-9H,3-5H2
InChIKeyVFLSZRRMTWPPPY-UHFFFAOYSA-N
MW322.27 g/mol
LogP3.45
Rot. Bonds3

About 5-[3,3,3-trifluoro-2-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene

5-[3,3,3-trifluoro-2-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 118400683) has the molecular formula C11H12F6O2S and a molecular weight of 322.27 g/mol. Its IUPAC name is 5-[3,3,3-trifluoro-2-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[3,3,3-trifluoro-2-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene
PubChem CID118400683
Molecular FormulaC11H12F6O2S
Molecular Weight322.27 g/mol
Exact Mass322.05
IUPAC Name5-[3,3,3-trifluoro-2-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene
SMILESO=S(=O)(C(CC1CC2C=CC1C2)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6O2S/c12-10(13,14)9(20(18,19)11(15,16)17)5-8-4-6-1-2-7(8)3-6/h1-2,6-9H,3-5H2
InChIKeyVFLSZRRMTWPPPY-UHFFFAOYSA-N
XLogP3.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 53.45
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-(Trifluoromethylsulfonyl)-1,2,3,3a,4,6a-hexahydropentalene
CID 177854930
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-[4-(Trifluoromethylsulfonyl)butyl]bicyclo[2.2.1]hept-2-ene
CID 58104805
5-[2-Methyl-3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene
CID 58104806
3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58108181
3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58108182
2-Bicyclo[2.2.1]hept-5-enyl(difluoro)methanesulfonate
CID 58108188
2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonate
CID 58108194
2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
CID 58108195
2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropane-2-sulfonic acid
CID 58445654
3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonate
CID 58445720

Frequently Asked Questions

What is the IUPAC name of 5-[3,3,3-trifluoro-2-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[3,3,3-trifluoro-2-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene (CID 118400683) is 5-[3,3,3-trifluoro-2-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[3,3,3-trifluoro-2-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[3,3,3-trifluoro-2-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene is O=S(=O)(C(CC1CC2C=CC1C2)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-[3,3,3-trifluoro-2-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is VFLSZRRMTWPPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6O2S/c12-10(13,14)9(20(18,19)11(15,16)17)5-8-4-6-1-2-7(8)3-6/h1-2,6-9H,3-5H2.
What are the key properties of 5-[3,3,3-trifluoro-2-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene?
5-[3,3,3-trifluoro-2-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 322.27 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,3,3-trifluoro-2-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 118400683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).