[7-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]hepta-2,5-dienyl] trifluoromethanesulfonate

C12H15F3O4S — CID 134832568

IUPAC[7-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]hepta-2,5-dienyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC1C2C=CC1C(OS(=O)(=O)C(F)(F)F)=C2
InChIInChI=1S/C12H15F3O4S/c1-11(2,3)18-10-7-4-5-8(10)9(6-7)19-20(16,17)12(13,14)15/h4-8,10H,1-3H3
InChIKeyUBYQMWOYBARZQU-UHFFFAOYSA-N
MW312.31 g/mol
LogP2.74
Rot. Bonds3

About [7-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]hepta-2,5-dienyl] trifluoromethanesulfonate

[7-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]hepta-2,5-dienyl] trifluoromethanesulfonate (PubChem CID 134832568) has the molecular formula C12H15F3O4S and a molecular weight of 312.31 g/mol. Its IUPAC name is [7-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]hepta-2,5-dienyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]hepta-2,5-dienyl] trifluoromethanesulfonate
PubChem CID134832568
Molecular FormulaC12H15F3O4S
Molecular Weight312.31 g/mol
Exact Mass312.06
IUPAC Name[7-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]hepta-2,5-dienyl] trifluoromethanesulfonate
SMILESCC(C)(C)OC1C2C=CC1C(OS(=O)(=O)C(F)(F)F)=C2
InChIInChI=1S/C12H15F3O4S/c1-11(2,3)18-10-7-4-5-8(10)9(6-7)19-20(16,17)12(13,14)15/h4-8,10H,1-3H3
InChIKeyUBYQMWOYBARZQU-UHFFFAOYSA-N
XLogP2.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 [7-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]hepta-2,5-dienyl] trifluoromethanesulfonate?
The IUPAC name of [7-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]hepta-2,5-dienyl] trifluoromethanesulfonate (CID 134832568) is [7-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]hepta-2,5-dienyl] trifluoromethanesulfonate.
What is the SMILES notation for [7-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]hepta-2,5-dienyl] trifluoromethanesulfonate?
The canonical SMILES for [7-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]hepta-2,5-dienyl] trifluoromethanesulfonate is CC(C)(C)OC1C2C=CC1C(OS(=O)(=O)C(F)(F)F)=C2.
What is the InChIKey of [7-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]hepta-2,5-dienyl] trifluoromethanesulfonate?
The InChIKey is UBYQMWOYBARZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O4S/c1-11(2,3)18-10-7-4-5-8(10)9(6-7)19-20(16,17)12(13,14)15/h4-8,10H,1-3H3.
What are the key properties of [7-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]hepta-2,5-dienyl] trifluoromethanesulfonate?
[7-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]hepta-2,5-dienyl] trifluoromethanesulfonate has a molecular weight of 312.31 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2-methylpropan-2-yl)oxy]-2-bicyclo[2.2.1]hepta-2,5-dienyl] trifluoromethanesulfonate is sourced from PubChem (CID 134832568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).