ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C14H14F9NO5S — CID 85347265

IUPACethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCOC(=O)N1C2C=C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1CC2
InChIInChI=1S/C14H14F9NO5S/c1-2-28-10(25)24-7-3-4-8(24)6-9(5-7)29-30(26,27)14(22,23)12(17,18)11(15,16)13(19,20)21/h5,7-8H,2-4,6H2,1H3
InChIKeyJPOQNJYHUZVJRE-UHFFFAOYSA-N
MW479.32 g/mol
LogP4.04
Rot. Bonds6

About ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 85347265) has the molecular formula C14H14F9NO5S and a molecular weight of 479.32 g/mol. Its IUPAC name is ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID85347265
Molecular FormulaC14H14F9NO5S
Molecular Weight479.32 g/mol
Exact Mass479.04
IUPAC Nameethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCOC(=O)N1C2C=C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1CC2
InChIInChI=1S/C14H14F9NO5S/c1-2-28-10(25)24-7-3-4-8(24)6-9(5-7)29-30(26,27)14(22,23)12(17,18)11(15,16)13(19,20)21/h5,7-8H,2-4,6H2,1H3
InChIKeyJPOQNJYHUZVJRE-UHFFFAOYSA-N
XLogP4.04
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 85347265) is ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CCOC(=O)N1C2C=C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1CC2.
What is the InChIKey of ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is JPOQNJYHUZVJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F9NO5S/c1-2-28-10(25)24-7-3-4-8(24)6-9(5-7)29-30(26,27)14(22,23)12(17,18)11(15,16)13(19,20)21/h5,7-8H,2-4,6H2,1H3.
What are the key properties of ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 479.32 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 85347265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).