[phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] trifluoromethanesulfonate

C13H5F16IO3S — CID 11735040

IUPAC[phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OI(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H5F16IO3S/c14-7(15,9(18,19)11(22,23)24)8(16,17)10(20,21)12(25,26)30(6-4-2-1-3-5-6)33-34(31,32)13(27,28)29/h1-5H
InChIKeyVJWKRFMZWLILID-UHFFFAOYSA-N
MW672.12 g/mol
LogP6.84
Rot. Bonds8

About [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] trifluoromethanesulfonate

[phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] trifluoromethanesulfonate (PubChem CID 11735040) has the molecular formula C13H5F16IO3S and a molecular weight of 672.12 g/mol. Its IUPAC name is [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] trifluoromethanesulfonate
PubChem CID11735040
Molecular FormulaC13H5F16IO3S
Molecular Weight672.12 g/mol
Exact Mass671.87
IUPAC Name[phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OI(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H5F16IO3S/c14-7(15,9(18,19)11(22,23)24)8(16,17)10(20,21)12(25,26)30(6-4-2-1-3-5-6)33-34(31,32)13(27,28)29/h1-5H
InChIKeyVJWKRFMZWLILID-UHFFFAOYSA-N
XLogP6.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.12
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] trifluoromethanesulfonate with MolForge

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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
bis(Perfluorobutylsulfonyl)methylenephenyliodine
CID 384396
Diphenyliodanium nonafluorobutane-1-sulfonate
CID 16216934
Phenyl[(trimethylsilyl)ethynyl]iodonium Trifluoromethanesulfonate
CID 10972396
Bis(4-fluorophenyl)iodonium Trifluoromethanesulfonate
CID 15953220
[Phenyl-[phenyl(trifluoromethylsulfonyloxy)-$l^{3}-iodanyl]oxy-$l^{3}-iodanyl] trifluoromethanesulfonate
CID 370804
(Heptafluoropropyl)phenyliodonium
CID 2760328

Frequently Asked Questions

What is the IUPAC name of [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] trifluoromethanesulfonate (CID 11735040) is [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] trifluoromethanesulfonate is O=S(=O)(OI(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] trifluoromethanesulfonate?
The InChIKey is VJWKRFMZWLILID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F16IO3S/c14-7(15,9(18,19)11(22,23)24)8(16,17)10(20,21)12(25,26)30(6-4-2-1-3-5-6)33-34(31,32)13(27,28)29/h1-5H.
What are the key properties of [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] trifluoromethanesulfonate?
[phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] trifluoromethanesulfonate has a molecular weight of 672.12 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-λ3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 11735040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).