4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane-1-carboxylic acid

C12H17F3O4S — CID 67055842

IUPAC4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(CCS(=O)(=O)C(F)(F)F)(CC1)CC2
InChIInChI=1S/C12H17F3O4S/c13-12(14,15)20(18,19)8-7-10-1-4-11(5-2-10,6-3-10)9(16)17/h1-8H2,(H,16,17)
InChIKeyYIGJZYHYOZNUST-UHFFFAOYSA-N
MW314.33 g/mol
LogP2.74
Rot. Bonds4

About 4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 67055842) has the molecular formula C12H17F3O4S and a molecular weight of 314.33 g/mol. Its IUPAC name is 4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID67055842
Molecular FormulaC12H17F3O4S
Molecular Weight314.33 g/mol
Exact Mass314.08
IUPAC Name4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(CCS(=O)(=O)C(F)(F)F)(CC1)CC2
InChIInChI=1S/C12H17F3O4S/c13-12(14,15)20(18,19)8-7-10-1-4-11(5-2-10,6-3-10)9(16)17/h1-8H2,(H,16,17)
InChIKeyYIGJZYHYOZNUST-UHFFFAOYSA-N
XLogP2.74
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 67055842) is 4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(O)C12CCC(CCS(=O)(=O)C(F)(F)F)(CC1)CC2.
What is the InChIKey of 4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is YIGJZYHYOZNUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O4S/c13-12(14,15)20(18,19)8-7-10-1-4-11(5-2-10,6-3-10)9(16)17/h1-8H2,(H,16,17).
What are the key properties of 4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 314.33 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethylsulfonyl)ethyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 67055842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).