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

C12H17F3O2S — CID 58104806

IUPAC5-[2-methyl-3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene
SMILESCC(CC1CC2C=CC1C2)CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H17F3O2S/c1-8(7-18(16,17)12(13,14)15)4-11-6-9-2-3-10(11)5-9/h2-3,8-11H,4-7H2,1H3
InChIKeyKVKNOQFHCXCEGR-UHFFFAOYSA-N
MW282.33 g/mol
LogP3.16
Rot. Bonds4

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

5-[2-methyl-3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 58104806) has the molecular formula C12H17F3O2S and a molecular weight of 282.33 g/mol. Its IUPAC name is 5-[2-methyl-3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[2-methyl-3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene
PubChem CID58104806
Molecular FormulaC12H17F3O2S
Molecular Weight282.33 g/mol
Exact Mass282.09
IUPAC Name5-[2-methyl-3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene
SMILESCC(CC1CC2C=CC1C2)CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H17F3O2S/c1-8(7-18(16,17)12(13,14)15)4-11-6-9-2-3-10(11)5-9/h2-3,8-11H,4-7H2,1H3
InChIKeyKVKNOQFHCXCEGR-UHFFFAOYSA-N
XLogP3.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[2-methyl-3-(trifluoromethylsulfonyl)propyl]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-(Trifluoromethylsulfonyl)-1,2,3,3a,4,6a-hexahydropentalene
CID 177854930
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
3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58108181
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-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
2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1-difluoroethanesulfonate
CID 59409326
2-(2-Bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonate
CID 59409352
2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropane-2-sulfonate
CID 59524684

Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[2-methyl-3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene (CID 58104806) is 5-[2-methyl-3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[2-methyl-3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[2-methyl-3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene is CC(CC1CC2C=CC1C2)CS(=O)(=O)C(F)(F)F.
What is the InChIKey of 5-[2-methyl-3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is KVKNOQFHCXCEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O2S/c1-8(7-18(16,17)12(13,14)15)4-11-6-9-2-3-10(11)5-9/h2-3,8-11H,4-7H2,1H3.
What are the key properties of 5-[2-methyl-3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene?
5-[2-methyl-3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 282.33 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-3-(trifluoromethylsulfonyl)propyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 58104806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).