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

C19H22F3IO3S — CID 10625620

IUPACbis(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate
SMILESCc1cc(C)c([I+]c2c(C)cc(C)cc2C)c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H22I.CHF3O3S/c1-11-7-13(3)17(14(4)8-11)19-18-15(5)9-12(2)10-16(18)6;2-1(3,4)8(5,6)7/h7-10H,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyOAMGQISBZWPZNN-UHFFFAOYSA-M
MW514.35 g/mol
LogP1.72
Rot. Bonds2

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

bis(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate (PubChem CID 10625620) has the molecular formula C19H22F3IO3S and a molecular weight of 514.35 g/mol. Its IUPAC name is bis(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate
PubChem CID10625620
Molecular FormulaC19H22F3IO3S
Molecular Weight514.35 g/mol
Exact Mass514.03
IUPAC Namebis(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate
SMILESCc1cc(C)c([I+]c2c(C)cc(C)cc2C)c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H22I.CHF3O3S/c1-11-7-13(3)17(14(4)8-11)19-18-15(5)9-12(2)10-16(18)6;2-1(3,4)8(5,6)7/h7-10H,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyOAMGQISBZWPZNN-UHFFFAOYSA-M
XLogP1.72
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.35
LogP ≤ 51.72
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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Related Compounds

Bis(4-tert-butylphenyl)iodonium perfluoro-1-butanesulfonate
CID 16216933
Dibenzo[b,d]iodol-5-ium trifluoromethanesulfonate
CID 72793487
Bis(4-tert-butylphenyl)iodanium heptadecafluorooctane-1-sulfonate
CID 21863868
4-Methyl-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate
CID 145957914
Bis(4-tert-butylphenyl)iodonium trifluoromethanesulfonate
CID 2734848
(3-Methylphenyl)(2,4,6-trimethylphenyl)iodonium Trifluoromethanesulfonate
CID 10719708
Di-p-tolyliodonium trifluoromethanesulfonate
CID 22389842
(3-Bromophenyl)(mesityl)iodonium Trifluoromethanesulfonate
CID 44550063
(2-Methylphenyl)(2,4,6-trimethylphenyl)iodonium Trifluoromethanesulfonate
CID 71311052
(4-Methylphenyl)(2,4,6-trimethylphenyl)iodonium Trifluoromethanesulfonate
CID 71311054
Bis(4-tert-butylphenyl)iodanium tridecafluorohexane-1-sulfonate
CID 18793767
Iodonium, bis[(1,1-dimethylethyl)phenyl]-, salt with perfluorohexanesulfonic acid (1:1)
CID 22020615

Frequently Asked Questions

What is the IUPAC name of bis(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
The IUPAC name of bis(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate (CID 10625620) is bis(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate.
What is the SMILES notation for bis(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
The canonical SMILES for bis(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate is Cc1cc(C)c([I+]c2c(C)cc(C)cc2C)c(C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
The InChIKey is OAMGQISBZWPZNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22I.CHF3O3S/c1-11-7-13(3)17(14(4)8-11)19-18-15(5)9-12(2)10-16(18)6;2-1(3,4)8(5,6)7/h7-10H,1-6H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of bis(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
bis(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate has a molecular weight of 514.35 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 10625620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).