[11-(trifluoromethylsulfonyloxy)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate

C18H14F6O6S2 — CID 71813749

IUPAC[11-(trifluoromethylsulfonyloxy)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccc1CCc1ccc(c(OS(=O)(=O)C(F)(F)F)c1)CC2)C(F)(F)F
InChIInChI=1S/C18H14F6O6S2/c19-17(20,21)31(25,26)29-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(10-12)30-32(27,28)18(22,23)24/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeyIPHUCFMXWIIJEO-UHFFFAOYSA-N
MW504.43 g/mol
LogP4.03
Rot. Bonds4

About [11-(trifluoromethylsulfonyloxy)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate

[11-(trifluoromethylsulfonyloxy)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate (PubChem CID 71813749) has the molecular formula C18H14F6O6S2 and a molecular weight of 504.43 g/mol. Its IUPAC name is [11-(trifluoromethylsulfonyloxy)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[11-(trifluoromethylsulfonyloxy)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate
PubChem CID71813749
Molecular FormulaC18H14F6O6S2
Molecular Weight504.43 g/mol
Exact Mass504.01
IUPAC Name[11-(trifluoromethylsulfonyloxy)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccc1CCc1ccc(c(OS(=O)(=O)C(F)(F)F)c1)CC2)C(F)(F)F
InChIInChI=1S/C18H14F6O6S2/c19-17(20,21)31(25,26)29-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(10-12)30-32(27,28)18(22,23)24/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeyIPHUCFMXWIIJEO-UHFFFAOYSA-N
XLogP4.03
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [11-(trifluoromethylsulfonyloxy)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate?
The IUPAC name of [11-(trifluoromethylsulfonyloxy)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate (CID 71813749) is [11-(trifluoromethylsulfonyloxy)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate.
What is the SMILES notation for [11-(trifluoromethylsulfonyloxy)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate?
The canonical SMILES for [11-(trifluoromethylsulfonyloxy)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cc2ccc1CCc1ccc(c(OS(=O)(=O)C(F)(F)F)c1)CC2)C(F)(F)F.
What is the InChIKey of [11-(trifluoromethylsulfonyloxy)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate?
The InChIKey is IPHUCFMXWIIJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6O6S2/c19-17(20,21)31(25,26)29-15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(10-12)30-32(27,28)18(22,23)24/h1-2,5-6,9-10H,3-4,7-8H2.
What are the key properties of [11-(trifluoromethylsulfonyloxy)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate?
[11-(trifluoromethylsulfonyloxy)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate has a molecular weight of 504.43 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(trifluoromethylsulfonyloxy)-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl] trifluoromethanesulfonate is sourced from PubChem (CID 71813749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).