bis(4-methylphenyl)iodanium;trifluoromethanesulfonate

C15H14F3IO3S — CID 22389842

IUPACbis(4-methylphenyl)iodanium;trifluoromethanesulfonate
SMILESCc1ccc([I+]c2ccc(C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H14I.CHF3O3S/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyCDEUHYARQIAHEG-UHFFFAOYSA-M
MW458.24 g/mol
LogP0.48
Rot. Bonds2

About bis(4-methylphenyl)iodanium;trifluoromethanesulfonate

bis(4-methylphenyl)iodanium;trifluoromethanesulfonate (PubChem CID 22389842) has the molecular formula C15H14F3IO3S and a molecular weight of 458.24 g/mol. Its IUPAC name is bis(4-methylphenyl)iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(4-methylphenyl)iodanium;trifluoromethanesulfonate
PubChem CID22389842
Molecular FormulaC15H14F3IO3S
Molecular Weight458.24 g/mol
Exact Mass457.97
IUPAC Namebis(4-methylphenyl)iodanium;trifluoromethanesulfonate
SMILESCc1ccc([I+]c2ccc(C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H14I.CHF3O3S/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;2-1(3,4)8(5,6)7/h3-10H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyCDEUHYARQIAHEG-UHFFFAOYSA-M
XLogP0.48
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.24
LogP ≤ 50.48
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 bis(4-methylphenyl)iodanium;trifluoromethanesulfonate?
The IUPAC name of bis(4-methylphenyl)iodanium;trifluoromethanesulfonate (CID 22389842) is bis(4-methylphenyl)iodanium;trifluoromethanesulfonate.
What is the SMILES notation for bis(4-methylphenyl)iodanium;trifluoromethanesulfonate?
The canonical SMILES for bis(4-methylphenyl)iodanium;trifluoromethanesulfonate is Cc1ccc([I+]c2ccc(C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(4-methylphenyl)iodanium;trifluoromethanesulfonate?
The InChIKey is CDEUHYARQIAHEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14I.CHF3O3S/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;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-methylphenyl)iodanium;trifluoromethanesulfonate?
bis(4-methylphenyl)iodanium;trifluoromethanesulfonate has a molecular weight of 458.24 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 22389842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).