8-oxabicyclo[3.2.1]oct-2-en-3-yl trifluoromethanesulfonate

C8H9F3O4S — CID 150600515

IUPAC8-oxabicyclo[3.2.1]oct-2-en-3-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CC2CCC(C1)O2)C(F)(F)F
InChIInChI=1S/C8H9F3O4S/c9-8(10,11)16(12,13)15-7-3-5-1-2-6(4-7)14-5/h3,5-6H,1-2,4H2
InChIKeyIRTRZGRUUPUYOH-UHFFFAOYSA-N
MW258.22 g/mol
LogP1.69
Rot. Bonds2

About 8-oxabicyclo[3.2.1]oct-2-en-3-yl trifluoromethanesulfonate

8-oxabicyclo[3.2.1]oct-2-en-3-yl trifluoromethanesulfonate (PubChem CID 150600515) has the molecular formula C8H9F3O4S and a molecular weight of 258.22 g/mol. Its IUPAC name is 8-oxabicyclo[3.2.1]oct-2-en-3-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name8-oxabicyclo[3.2.1]oct-2-en-3-yl trifluoromethanesulfonate
PubChem CID150600515
Molecular FormulaC8H9F3O4S
Molecular Weight258.22 g/mol
Exact Mass258.02
IUPAC Name8-oxabicyclo[3.2.1]oct-2-en-3-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CC2CCC(C1)O2)C(F)(F)F
InChIInChI=1S/C8H9F3O4S/c9-8(10,11)16(12,13)15-7-3-5-1-2-6(4-7)14-5/h3,5-6H,1-2,4H2
InChIKeyIRTRZGRUUPUYOH-UHFFFAOYSA-N
XLogP1.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 51.69
H-Bond Donors ≤ 50
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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Related Compounds

[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
CID 150642759
[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate
CID 129064247
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
(9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl) trifluoromethanesulfonate
CID 171951387
3-(trifluoromethylsulfonyloxy)-6-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid
CID 90767853
[(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate
CID 134863427
[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl] trifluoromethanesulfonate
CID 155087969
ethyl (1S,5S,6R)-3-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 86692389
8-methyl-8-azabicyclo[3.2.1]octan-3-one;(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) trifluoromethanesulfonate
CID 159152847
tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 22648094
[(5R)-5-methyl-3-oxocyclohexen-1-yl] trifluoromethanesulfonate
CID 129395982
[3-[(1S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl-methylamino]ethyl]cyclobuten-1-yl] trifluoromethanesulfonate
CID 162473389

Frequently Asked Questions

What is the IUPAC name of 8-oxabicyclo[3.2.1]oct-2-en-3-yl trifluoromethanesulfonate?
The IUPAC name of 8-oxabicyclo[3.2.1]oct-2-en-3-yl trifluoromethanesulfonate (CID 150600515) is 8-oxabicyclo[3.2.1]oct-2-en-3-yl trifluoromethanesulfonate.
What is the SMILES notation for 8-oxabicyclo[3.2.1]oct-2-en-3-yl trifluoromethanesulfonate?
The canonical SMILES for 8-oxabicyclo[3.2.1]oct-2-en-3-yl trifluoromethanesulfonate is O=S(=O)(OC1=CC2CCC(C1)O2)C(F)(F)F.
What is the InChIKey of 8-oxabicyclo[3.2.1]oct-2-en-3-yl trifluoromethanesulfonate?
The InChIKey is IRTRZGRUUPUYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O4S/c9-8(10,11)16(12,13)15-7-3-5-1-2-6(4-7)14-5/h3,5-6H,1-2,4H2.
What are the key properties of 8-oxabicyclo[3.2.1]oct-2-en-3-yl trifluoromethanesulfonate?
8-oxabicyclo[3.2.1]oct-2-en-3-yl trifluoromethanesulfonate has a molecular weight of 258.22 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxabicyclo[3.2.1]oct-2-en-3-yl trifluoromethanesulfonate is sourced from PubChem (CID 150600515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).