3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid

C9H10F3NO5S — CID 22311965

IUPAC3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid
SMILESO=C(O)N1C2C=C(OS(=O)(=O)C(F)(F)F)CC1CC2
InChIInChI=1S/C9H10F3NO5S/c10-9(11,12)19(16,17)18-7-3-5-1-2-6(4-7)13(5)8(14)15/h3,5-6H,1-2,4H2,(H,14,15)
InChIKeyKFGJMRWAECVELV-UHFFFAOYSA-N
MW301.24 g/mol
LogP1.65
Rot. Bonds2

About 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid

3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid (PubChem CID 22311965) has the molecular formula C9H10F3NO5S and a molecular weight of 301.24 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid.

Molecular Properties

Compound Name3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid
PubChem CID22311965
Molecular FormulaC9H10F3NO5S
Molecular Weight301.24 g/mol
Exact Mass301.02
IUPAC Name3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid
SMILESO=C(O)N1C2C=C(OS(=O)(=O)C(F)(F)F)CC1CC2
InChIInChI=1S/C9H10F3NO5S/c10-9(11,12)19(16,17)18-7-3-5-1-2-6(4-7)13(5)8(14)15/h3,5-6H,1-2,4H2,(H,14,15)
InChIKeyKFGJMRWAECVELV-UHFFFAOYSA-N
XLogP1.65
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid?
The IUPAC name of 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid (CID 22311965) is 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid.
What is the SMILES notation for 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid?
The canonical SMILES for 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid is O=C(O)N1C2C=C(OS(=O)(=O)C(F)(F)F)CC1CC2.
What is the InChIKey of 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid?
The InChIKey is KFGJMRWAECVELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO5S/c10-9(11,12)19(16,17)18-7-3-5-1-2-6(4-7)13(5)8(14)15/h3,5-6H,1-2,4H2,(H,14,15).
What are the key properties of 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid?
3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid has a molecular weight of 301.24 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid is sourced from PubChem (CID 22311965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).