[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium

C12H8F6I2O6S2+2 — CID 101039933

IUPAC[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium
SMILESO=S(=O)(O/C=C/[I+]c1ccc([I+]/C=C/OS(=O)(=O)C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C12H8F6I2O6S2/c13-11(14,15)27(21,22)25-7-5-19-9-1-2-10(4-3-9)20-6-8-26-28(23,24)12(16,17)18/h1-8H/q+2/b7-5+,8-6+
InChIKeyAVZBXFIGWPQREQ-KQQUZDAGSA-N
MW680.12 g/mol
LogP-3.12
Rot. Bonds8

About [(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium

[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium (PubChem CID 101039933) has the molecular formula C12H8F6I2O6S2+2 and a molecular weight of 680.12 g/mol. Its IUPAC name is [(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium.

Molecular Properties

Compound Name[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium
PubChem CID101039933
Molecular FormulaC12H8F6I2O6S2+2
Molecular Weight680.12 g/mol
Exact Mass679.77
IUPAC Name[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium
SMILESO=S(=O)(O/C=C/[I+]c1ccc([I+]/C=C/OS(=O)(=O)C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C12H8F6I2O6S2/c13-11(14,15)27(21,22)25-7-5-19-9-1-2-10(4-3-9)20-6-8-26-28(23,24)12(16,17)18/h1-8H/q+2/b7-5+,8-6+
InChIKeyAVZBXFIGWPQREQ-KQQUZDAGSA-N
XLogP-3.12
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.12
LogP ≤ 5-3.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]-[4-[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]iodoniophenyl]iodanium;bis(trifluoromethanesulfonate)
CID 10985972
[(1Z,3E)-4-phenylbuta-1,3-dienyl] trifluoromethanesulfonate
CID 125475043
bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium
CID 154723322
[(Z)-2-[(4-chlorophenyl)methoxy]ethenyl] trifluoromethanesulfonate
CID 122393343
[(E)-3-phenyl-3-triethylsilylprop-1-enyl] trifluoromethanesulfonate
CID 166437908
[(E)-2-phenylprop-1-enyl] trifluoromethanesulfonate
CID 6375317
2-methylprop-1-enyl-[4-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate
CID 10838299
phenyl-[(E)-2-(trifluoromethylsulfonyloxy)dec-1-enyl]iodanium
CID 11734896
ethyl (Z)-3-(trifluoromethylsulfonyloxy)prop-2-enoate
CID 86758108
ethyl 3-(trifluoromethylsulfonyloxy)prop-2-enoate
CID 54177187
ethyl (E)-3-(trifluoromethylsulfonyloxy)prop-2-enoate
CID 86758106
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium?
The IUPAC name of [(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium (CID 101039933) is [(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium.
What is the SMILES notation for [(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium?
The canonical SMILES for [(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium is O=S(=O)(O/C=C/[I+]c1ccc([I+]/C=C/OS(=O)(=O)C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of [(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium?
The InChIKey is AVZBXFIGWPQREQ-KQQUZDAGSA-N. The full InChI is InChI=1S/C12H8F6I2O6S2/c13-11(14,15)27(21,22)25-7-5-19-9-1-2-10(4-3-9)20-6-8-26-28(23,24)12(16,17)18/h1-8H/q+2/b7-5+,8-6+.
What are the key properties of [(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium?
[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium has a molecular weight of 680.12 g/mol, XLogP of -3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium is sourced from PubChem (CID 101039933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).