bis(4-methoxyphenyl)iodanium;trifluoromethanesulfonate

C15H14F3IO5S — CID 11191031

IUPACbis(4-methoxyphenyl)iodanium;trifluoromethanesulfonate
SMILESCOc1ccc([I+]c2ccc(OC)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H14IO2.CHF3O3S/c1-16-13-7-3-11(4-8-13)15-12-5-9-14(17-2)10-6-12;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyUVESIIOEMWGOPI-UHFFFAOYSA-M
MW490.24 g/mol
LogP-0.12
Rot. Bonds4

About bis(4-methoxyphenyl)iodanium;trifluoromethanesulfonate

bis(4-methoxyphenyl)iodanium;trifluoromethanesulfonate (PubChem CID 11191031) has the molecular formula C15H14F3IO5S and a molecular weight of 490.24 g/mol. Its IUPAC name is bis(4-methoxyphenyl)iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(4-methoxyphenyl)iodanium;trifluoromethanesulfonate
PubChem CID11191031
Molecular FormulaC15H14F3IO5S
Molecular Weight490.24 g/mol
Exact Mass489.96
IUPAC Namebis(4-methoxyphenyl)iodanium;trifluoromethanesulfonate
SMILESCOc1ccc([I+]c2ccc(OC)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H14IO2.CHF3O3S/c1-16-13-7-3-11(4-8-13)15-12-5-9-14(17-2)10-6-12;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyUVESIIOEMWGOPI-UHFFFAOYSA-M
XLogP-0.12
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.24
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 bis(4-methoxyphenyl)iodanium;trifluoromethanesulfonate?
The IUPAC name of bis(4-methoxyphenyl)iodanium;trifluoromethanesulfonate (CID 11191031) is bis(4-methoxyphenyl)iodanium;trifluoromethanesulfonate.
What is the SMILES notation for bis(4-methoxyphenyl)iodanium;trifluoromethanesulfonate?
The canonical SMILES for bis(4-methoxyphenyl)iodanium;trifluoromethanesulfonate is COc1ccc([I+]c2ccc(OC)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(4-methoxyphenyl)iodanium;trifluoromethanesulfonate?
The InChIKey is UVESIIOEMWGOPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14IO2.CHF3O3S/c1-16-13-7-3-11(4-8-13)15-12-5-9-14(17-2)10-6-12;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of bis(4-methoxyphenyl)iodanium;trifluoromethanesulfonate?
bis(4-methoxyphenyl)iodanium;trifluoromethanesulfonate has a molecular weight of 490.24 g/mol, XLogP of -0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methoxyphenyl)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 11191031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).