5-[4-(trifluoromethylsulfonyl)butyl]bicyclo[2.2.1]hept-2-ene

C12H17F3O2S — CID 58104805

IUPAC5-[4-(trifluoromethylsulfonyl)butyl]bicyclo[2.2.1]hept-2-ene
SMILESO=S(=O)(CCCCC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C12H17F3O2S/c13-12(14,15)18(16,17)6-2-1-3-10-7-9-4-5-11(10)8-9/h4-5,9-11H,1-3,6-8H2
InChIKeyCLOQHGHDCSTHTO-UHFFFAOYSA-N
MW282.33 g/mol
LogP3.30
Rot. Bonds5

About 5-[4-(trifluoromethylsulfonyl)butyl]bicyclo[2.2.1]hept-2-ene

5-[4-(trifluoromethylsulfonyl)butyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 58104805) has the molecular formula C12H17F3O2S and a molecular weight of 282.33 g/mol. Its IUPAC name is 5-[4-(trifluoromethylsulfonyl)butyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[4-(trifluoromethylsulfonyl)butyl]bicyclo[2.2.1]hept-2-ene
PubChem CID58104805
Molecular FormulaC12H17F3O2S
Molecular Weight282.33 g/mol
Exact Mass282.09
IUPAC Name5-[4-(trifluoromethylsulfonyl)butyl]bicyclo[2.2.1]hept-2-ene
SMILESO=S(=O)(CCCCC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C12H17F3O2S/c13-12(14,15)18(16,17)6-2-1-3-10-7-9-4-5-11(10)8-9/h4-5,9-11H,1-3,6-8H2
InChIKeyCLOQHGHDCSTHTO-UHFFFAOYSA-N
XLogP3.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[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
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
3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonic acid
CID 58445721
2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonic acid
CID 58445747

Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethylsulfonyl)butyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[4-(trifluoromethylsulfonyl)butyl]bicyclo[2.2.1]hept-2-ene (CID 58104805) is 5-[4-(trifluoromethylsulfonyl)butyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[4-(trifluoromethylsulfonyl)butyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[4-(trifluoromethylsulfonyl)butyl]bicyclo[2.2.1]hept-2-ene is O=S(=O)(CCCCC1CC2C=CC1C2)C(F)(F)F.
What is the InChIKey of 5-[4-(trifluoromethylsulfonyl)butyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is CLOQHGHDCSTHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O2S/c13-12(14,15)18(16,17)6-2-1-3-10-7-9-4-5-11(10)8-9/h4-5,9-11H,1-3,6-8H2.
What are the key properties of 5-[4-(trifluoromethylsulfonyl)butyl]bicyclo[2.2.1]hept-2-ene?
5-[4-(trifluoromethylsulfonyl)butyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 282.33 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethylsulfonyl)butyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 58104805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).