phenyl-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate

C16H16F3IO3S — CID 11102772

IUPACphenyl-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate
SMILESCc1cc(C)c([I+]c2ccccc2)c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H16I.CHF3O3S/c1-11-9-12(2)15(13(3)10-11)16-14-7-5-4-6-8-14;2-1(3,4)8(5,6)7/h4-10H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyWHKHDUDQHGBGKS-UHFFFAOYSA-M
MW472.27 g/mol
LogP0.79
Rot. Bonds2

About phenyl-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate

phenyl-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate (PubChem CID 11102772) has the molecular formula C16H16F3IO3S and a molecular weight of 472.27 g/mol. Its IUPAC name is phenyl-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namephenyl-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate
PubChem CID11102772
Molecular FormulaC16H16F3IO3S
Molecular Weight472.27 g/mol
Exact Mass471.98
IUPAC Namephenyl-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate
SMILESCc1cc(C)c([I+]c2ccccc2)c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H16I.CHF3O3S/c1-11-9-12(2)15(13(3)10-11)16-14-7-5-4-6-8-14;2-1(3,4)8(5,6)7/h4-10H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyWHKHDUDQHGBGKS-UHFFFAOYSA-M
XLogP0.79
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.27
LogP ≤ 50.79
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 phenyl-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
The IUPAC name of phenyl-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate (CID 11102772) is phenyl-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate.
What is the SMILES notation for phenyl-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
The canonical SMILES for phenyl-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate is Cc1cc(C)c([I+]c2ccccc2)c(C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of phenyl-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
The InChIKey is WHKHDUDQHGBGKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16I.CHF3O3S/c1-11-9-12(2)15(13(3)10-11)16-14-7-5-4-6-8-14;2-1(3,4)8(5,6)7/h4-10H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of phenyl-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
phenyl-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate has a molecular weight of 472.27 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 phenyl-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 11102772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).