1,1,1,2,3,3,3-heptafluoropropan-2-yl(phenyl)iodanium;trifluoromethanesulfonate

C10H5F10IO3S — CID 44629784

IUPAC1,1,1,2,3,3,3-heptafluoropropan-2-yl(phenyl)iodanium;trifluoromethanesulfonate
SMILESFC(F)(F)C(F)([I+]c1ccccc1)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H5F7I.CHF3O3S/c10-7(8(11,12)13,9(14,15)16)17-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/q+1;/p-1
InChIKeyWOQZCEBAEAQHQE-UHFFFAOYSA-M
MW522.10 g/mol
LogP0.79
Rot. Bonds2

About 1,1,1,2,3,3,3-heptafluoropropan-2-yl(phenyl)iodanium;trifluoromethanesulfonate

1,1,1,2,3,3,3-heptafluoropropan-2-yl(phenyl)iodanium;trifluoromethanesulfonate (PubChem CID 44629784) has the molecular formula C10H5F10IO3S and a molecular weight of 522.10 g/mol. Its IUPAC name is 1,1,1,2,3,3,3-heptafluoropropan-2-yl(phenyl)iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1,1,1,2,3,3,3-heptafluoropropan-2-yl(phenyl)iodanium;trifluoromethanesulfonate
PubChem CID44629784
Molecular FormulaC10H5F10IO3S
Molecular Weight522.10 g/mol
Exact Mass521.88
IUPAC Name1,1,1,2,3,3,3-heptafluoropropan-2-yl(phenyl)iodanium;trifluoromethanesulfonate
SMILESFC(F)(F)C(F)([I+]c1ccccc1)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H5F7I.CHF3O3S/c10-7(8(11,12)13,9(14,15)16)17-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/q+1;/p-1
InChIKeyWOQZCEBAEAQHQE-UHFFFAOYSA-M
XLogP0.79
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.10
LogP ≤ 50.79
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': '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 1,1,1,2,3,3,3-heptafluoropropan-2-yl(phenyl)iodanium;trifluoromethanesulfonate?
The IUPAC name of 1,1,1,2,3,3,3-heptafluoropropan-2-yl(phenyl)iodanium;trifluoromethanesulfonate (CID 44629784) is 1,1,1,2,3,3,3-heptafluoropropan-2-yl(phenyl)iodanium;trifluoromethanesulfonate.
What is the SMILES notation for 1,1,1,2,3,3,3-heptafluoropropan-2-yl(phenyl)iodanium;trifluoromethanesulfonate?
The canonical SMILES for 1,1,1,2,3,3,3-heptafluoropropan-2-yl(phenyl)iodanium;trifluoromethanesulfonate is FC(F)(F)C(F)([I+]c1ccccc1)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1,1,1,2,3,3,3-heptafluoropropan-2-yl(phenyl)iodanium;trifluoromethanesulfonate?
The InChIKey is WOQZCEBAEAQHQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H5F7I.CHF3O3S/c10-7(8(11,12)13,9(14,15)16)17-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1,1,1,2,3,3,3-heptafluoropropan-2-yl(phenyl)iodanium;trifluoromethanesulfonate?
1,1,1,2,3,3,3-heptafluoropropan-2-yl(phenyl)iodanium;trifluoromethanesulfonate has a molecular weight of 522.10 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3,3-heptafluoropropan-2-yl(phenyl)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 44629784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).