phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium;trifluoromethanesulfonate

C13H5F16IO3S — CID 20510796

IUPACphenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium;trifluoromethanesulfonate
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H5F13I.CHF3O3S/c13-7(14,9(17,18)11(21,22)23)8(15,16)10(19,20)12(24,25)26-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/q+1;/p-1
InChIKeyGGWYKYDTNLXUMF-UHFFFAOYSA-M
MW672.12 g/mol
LogP2.69
Rot. Bonds6

About phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium;trifluoromethanesulfonate

phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium;trifluoromethanesulfonate (PubChem CID 20510796) 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)iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namephenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium;trifluoromethanesulfonate
PubChem CID20510796
Molecular FormulaC13H5F16IO3S
Molecular Weight672.12 g/mol
Exact Mass671.87
IUPAC Namephenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium;trifluoromethanesulfonate
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H5F13I.CHF3O3S/c13-7(14,9(17,18)11(21,22)23)8(15,16)10(19,20)12(24,25)26-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/q+1;/p-1
InChIKeyGGWYKYDTNLXUMF-UHFFFAOYSA-M
XLogP2.69
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.12
LogP ≤ 52.69
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium;trifluoromethanesulfonate?
The IUPAC name of phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium;trifluoromethanesulfonate (CID 20510796) is phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium;trifluoromethanesulfonate.
What is the SMILES notation for phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium;trifluoromethanesulfonate?
The canonical SMILES for phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium;trifluoromethanesulfonate is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium;trifluoromethanesulfonate?
The InChIKey is GGWYKYDTNLXUMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H5F13I.CHF3O3S/c13-7(14,9(17,18)11(21,22)23)8(15,16)10(19,20)12(24,25)26-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/q+1;/p-1.
What are the key properties of phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium;trifluoromethanesulfonate?
phenyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)iodanium;trifluoromethanesulfonate has a molecular weight of 672.12 g/mol, XLogP of 2.69, 6 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)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 20510796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).