2-iodoethynyl(phenyl)iodanium;trifluoromethanesulfonate

C9H5F3I2O3S — CID 162534302

IUPAC2-iodoethynyl(phenyl)iodanium;trifluoromethanesulfonate
SMILESIC#C[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H5I2.CHF3O3S/c9-6-7-10-8-4-2-1-3-5-8;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/q+1;/p-1
InChIKeyNHGXWJRLBZJSQH-UHFFFAOYSA-M
MW504.01 g/mol
LogP-0.65
Rot. Bonds1

About 2-iodoethynyl(phenyl)iodanium;trifluoromethanesulfonate

2-iodoethynyl(phenyl)iodanium;trifluoromethanesulfonate (PubChem CID 162534302) has the molecular formula C9H5F3I2O3S and a molecular weight of 504.01 g/mol. Its IUPAC name is 2-iodoethynyl(phenyl)iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-iodoethynyl(phenyl)iodanium;trifluoromethanesulfonate
PubChem CID162534302
Molecular FormulaC9H5F3I2O3S
Molecular Weight504.01 g/mol
Exact Mass503.80
IUPAC Name2-iodoethynyl(phenyl)iodanium;trifluoromethanesulfonate
SMILESIC#C[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H5I2.CHF3O3S/c9-6-7-10-8-4-2-1-3-5-8;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/q+1;/p-1
InChIKeyNHGXWJRLBZJSQH-UHFFFAOYSA-M
XLogP-0.65
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.01
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodoethynyl(phenyl)iodanium;trifluoromethanesulfonate?
The IUPAC name of 2-iodoethynyl(phenyl)iodanium;trifluoromethanesulfonate (CID 162534302) is 2-iodoethynyl(phenyl)iodanium;trifluoromethanesulfonate.
What is the SMILES notation for 2-iodoethynyl(phenyl)iodanium;trifluoromethanesulfonate?
The canonical SMILES for 2-iodoethynyl(phenyl)iodanium;trifluoromethanesulfonate is IC#C[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-iodoethynyl(phenyl)iodanium;trifluoromethanesulfonate?
The InChIKey is NHGXWJRLBZJSQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5I2.CHF3O3S/c9-6-7-10-8-4-2-1-3-5-8;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-iodoethynyl(phenyl)iodanium;trifluoromethanesulfonate?
2-iodoethynyl(phenyl)iodanium;trifluoromethanesulfonate has a molecular weight of 504.01 g/mol, XLogP of -0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodoethynyl(phenyl)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 162534302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).