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

C10H13F3O2S — CID 58104799

IUPAC5-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.1]hept-2-ene
SMILESO=S(=O)(CCC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C10H13F3O2S/c11-10(12,13)16(14,15)4-3-9-6-7-1-2-8(9)5-7/h1-2,7-9H,3-6H2
InChIKeyKCMCSIYHBDVMQZ-UHFFFAOYSA-N
MW254.27 g/mol
LogP2.52
Rot. Bonds3

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

5-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 58104799) has the molecular formula C10H13F3O2S and a molecular weight of 254.27 g/mol. Its IUPAC name is 5-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.1]hept-2-ene
PubChem CID58104799
Molecular FormulaC10H13F3O2S
Molecular Weight254.27 g/mol
Exact Mass254.06
IUPAC Name5-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.1]hept-2-ene
SMILESO=S(=O)(CCC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C10H13F3O2S/c11-10(12,13)16(14,15)4-3-9-6-7-1-2-8(9)5-7/h1-2,7-9H,3-6H2
InChIKeyKCMCSIYHBDVMQZ-UHFFFAOYSA-N
XLogP2.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 52.52
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-[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
3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropane-2-sulfonic acid
CID 58445721

Frequently Asked Questions

What is the IUPAC name of 5-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.1]hept-2-ene (CID 58104799) is 5-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.1]hept-2-ene is O=S(=O)(CCC1CC2C=CC1C2)C(F)(F)F.
What is the InChIKey of 5-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is KCMCSIYHBDVMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O2S/c11-10(12,13)16(14,15)4-3-9-6-7-1-2-8(9)5-7/h1-2,7-9H,3-6H2.
What are the key properties of 5-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.1]hept-2-ene?
5-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 254.27 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 58104799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).