1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(phenyl)iodanium;trifluoromethanesulfonate

C15H5F20IO3S — CID 2760324

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(phenyl)iodanium;trifluoromethanesulfonate
SMILESFC(F)(F)C(F)(F)C(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/C14H5F17I.CHF3O3S/c15-7(16,9(19,20)11(23,24)13(27,28)29)8(17,18)10(21,22)12(25,26)14(30,31)32-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/q+1;/p-1
InChIKeyLQSJCHNACSIGQK-UHFFFAOYSA-M
MW772.13 g/mol
LogP3.96
Rot. Bonds8

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(phenyl)iodanium;trifluoromethanesulfonate

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(phenyl)iodanium;trifluoromethanesulfonate (PubChem CID 2760324) has the molecular formula C15H5F20IO3S and a molecular weight of 772.13 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(phenyl)iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(phenyl)iodanium;trifluoromethanesulfonate
PubChem CID2760324
Molecular FormulaC15H5F20IO3S
Molecular Weight772.13 g/mol
Exact Mass771.87
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(phenyl)iodanium;trifluoromethanesulfonate
SMILESFC(F)(F)C(F)(F)C(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/C14H5F17I.CHF3O3S/c15-7(16,9(19,20)11(23,24)13(27,28)29)8(17,18)10(21,22)12(25,26)14(30,31)32-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/q+1;/p-1
InChIKeyLQSJCHNACSIGQK-UHFFFAOYSA-M
XLogP3.96
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500772.13
LogP ≤ 53.96
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 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(phenyl)iodanium;trifluoromethanesulfonate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(phenyl)iodanium;trifluoromethanesulfonate (CID 2760324) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(phenyl)iodanium;trifluoromethanesulfonate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(phenyl)iodanium;trifluoromethanesulfonate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(phenyl)iodanium;trifluoromethanesulfonate is FC(F)(F)C(F)(F)C(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 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(phenyl)iodanium;trifluoromethanesulfonate?
The InChIKey is LQSJCHNACSIGQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H5F17I.CHF3O3S/c15-7(16,9(19,20)11(23,24)13(27,28)29)8(17,18)10(21,22)12(25,26)14(30,31)32-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(phenyl)iodanium;trifluoromethanesulfonate?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(phenyl)iodanium;trifluoromethanesulfonate has a molecular weight of 772.13 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(phenyl)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 2760324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).