[(4-iodophenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate

C13H9F3I2O3S — CID 15046629

IUPAC[(4-iodophenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OI(c1ccccc1)c1ccc(I)cc1)C(F)(F)F
InChIInChI=1S/C13H9F3I2O3S/c14-13(15,16)22(19,20)21-18(11-4-2-1-3-5-11)12-8-6-10(17)7-9-12/h1-9H
InChIKeyGFVFGXLLPUIAPZ-UHFFFAOYSA-N
MW556.08 g/mol
LogP4.62
Rot. Bonds4

About [(4-iodophenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate

[(4-iodophenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate (PubChem CID 15046629) has the molecular formula C13H9F3I2O3S and a molecular weight of 556.08 g/mol. Its IUPAC name is [(4-iodophenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4-iodophenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
PubChem CID15046629
Molecular FormulaC13H9F3I2O3S
Molecular Weight556.08 g/mol
Exact Mass555.83
IUPAC Name[(4-iodophenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OI(c1ccccc1)c1ccc(I)cc1)C(F)(F)F
InChIInChI=1S/C13H9F3I2O3S/c14-13(15,16)22(19,20)21-18(11-4-2-1-3-5-11)12-8-6-10(17)7-9-12/h1-9H
InChIKeyGFVFGXLLPUIAPZ-UHFFFAOYSA-N
XLogP4.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.08
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(Perfluoro-n-octyl)phenyliodonium Trifluoromethanesulfonate
CID 2760324
(Perfluoropropyl)phenyliodonium Trifluoromethanesulfonate
CID 2760327
(Perfluorohexyl)phenyliodonium Trifluoromethanesulfonate
CID 20510796
Diphenyliodonium trifluoromethanesulfonate
CID 2737137
(Perfluoroisopropyl)phenyliodonium Trifluoromethanesulfonate
CID 44629784
Hex-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate
CID 10938976
Diphenyliodanium nonafluorobutane-1-sulfonate
CID 16216934
Phenyl(2-(trimethylsilyl)phenyl)iodonium Trifluoromethanesulfonate
CID 10885617
Bis(4-bromophenyl)iodonium Trifluoromethanesulfonate
CID 11467399
Bis(4-fluorophenyl)iodonium Trifluoromethanesulfonate
CID 15953220
Di-p-tolyliodonium trifluoromethanesulfonate
CID 22389842
[Phenyl-[phenyl(trifluoromethylsulfonyloxy)-$l^{3}-iodanyl]oxy-$l^{3}-iodanyl] trifluoromethanesulfonate
CID 370804

Frequently Asked Questions

What is the IUPAC name of [(4-iodophenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [(4-iodophenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate (CID 15046629) is [(4-iodophenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(4-iodophenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [(4-iodophenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate is O=S(=O)(OI(c1ccccc1)c1ccc(I)cc1)C(F)(F)F.
What is the InChIKey of [(4-iodophenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate?
The InChIKey is GFVFGXLLPUIAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3I2O3S/c14-13(15,16)22(19,20)21-18(11-4-2-1-3-5-11)12-8-6-10(17)7-9-12/h1-9H.
What are the key properties of [(4-iodophenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate?
[(4-iodophenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate has a molecular weight of 556.08 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-iodophenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 15046629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).