(4-iodophenyl)-phenyliodanium;trifluoromethanesulfonate

C13H9F3I2O3S — CID 10076384

IUPAC(4-iodophenyl)-phenyliodanium;trifluoromethanesulfonate
SMILESIc1ccc([I+]c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H9I2.CHF3O3S/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;2-1(3,4)8(5,6)7/h1-9H;(H,5,6,7)/q+1;/p-1
InChIKeyGBMVNMBGNWWXCE-UHFFFAOYSA-M
MW556.08 g/mol
LogP0.47
Rot. Bonds2

About (4-iodophenyl)-phenyliodanium;trifluoromethanesulfonate

(4-iodophenyl)-phenyliodanium;trifluoromethanesulfonate (PubChem CID 10076384) has the molecular formula C13H9F3I2O3S and a molecular weight of 556.08 g/mol. Its IUPAC name is (4-iodophenyl)-phenyliodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-iodophenyl)-phenyliodanium;trifluoromethanesulfonate
PubChem CID10076384
Molecular FormulaC13H9F3I2O3S
Molecular Weight556.08 g/mol
Exact Mass555.83
IUPAC Name(4-iodophenyl)-phenyliodanium;trifluoromethanesulfonate
SMILESIc1ccc([I+]c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H9I2.CHF3O3S/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;2-1(3,4)8(5,6)7/h1-9H;(H,5,6,7)/q+1;/p-1
InChIKeyGBMVNMBGNWWXCE-UHFFFAOYSA-M
XLogP0.47
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.08
LogP ≤ 50.47
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'}

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Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl)-phenyliodanium;trifluoromethanesulfonate?
The IUPAC name of (4-iodophenyl)-phenyliodanium;trifluoromethanesulfonate (CID 10076384) is (4-iodophenyl)-phenyliodanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-iodophenyl)-phenyliodanium;trifluoromethanesulfonate?
The canonical SMILES for (4-iodophenyl)-phenyliodanium;trifluoromethanesulfonate is Ic1ccc([I+]c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-iodophenyl)-phenyliodanium;trifluoromethanesulfonate?
The InChIKey is GBMVNMBGNWWXCE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9I2.CHF3O3S/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;2-1(3,4)8(5,6)7/h1-9H;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-iodophenyl)-phenyliodanium;trifluoromethanesulfonate?
(4-iodophenyl)-phenyliodanium;trifluoromethanesulfonate has a molecular weight of 556.08 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl)-phenyliodanium;trifluoromethanesulfonate is sourced from PubChem (CID 10076384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).