bis(4-tert-butylphenyl)iodanium;trifluoromethanesulfonate

C21H26F3IO3S — CID 2734848

IUPACbis(4-tert-butylphenyl)iodanium;trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H26I.CHF3O3S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2-1(3,4)8(5,6)7/h7-14H,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyVGZKCAUAQHHGDK-UHFFFAOYSA-M
MW542.40 g/mol
LogP2.46
Rot. Bonds2

About bis(4-tert-butylphenyl)iodanium;trifluoromethanesulfonate

bis(4-tert-butylphenyl)iodanium;trifluoromethanesulfonate (PubChem CID 2734848) has the molecular formula C21H26F3IO3S and a molecular weight of 542.40 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)iodanium;trifluoromethanesulfonate
PubChem CID2734848
Molecular FormulaC21H26F3IO3S
Molecular Weight542.40 g/mol
Exact Mass542.06
IUPAC Namebis(4-tert-butylphenyl)iodanium;trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H26I.CHF3O3S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2-1(3,4)8(5,6)7/h7-14H,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyVGZKCAUAQHHGDK-UHFFFAOYSA-M
XLogP2.46
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.40
LogP ≤ 52.46
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
3,13-Difluoro-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;trifluoromethanesulfonate
CID 145950107
3-Fluoro-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;trifluoromethanesulfonate
CID 145950609
3-Methyldibenzo[b,d]iodol-5-ium trifluoromethanesulfonate
CID 145951625
5-Fluoro-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate
CID 145955436
4-Fluoro-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate
CID 145957504
4-Methyl-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate
CID 145957914
1-Methyldibenzo[b,d]iodol-5-ium trifluoromethanesulfonate
CID 145959986
Bis(2,4,6-trimethylphenyl)iodonium Trifluoromethanesulfonate
CID 10625620
(3-Methylphenyl)(2,4,6-trimethylphenyl)iodonium Trifluoromethanesulfonate
CID 10719708

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)iodanium;trifluoromethanesulfonate?
The IUPAC name of bis(4-tert-butylphenyl)iodanium;trifluoromethanesulfonate (CID 2734848) is bis(4-tert-butylphenyl)iodanium;trifluoromethanesulfonate.
What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;trifluoromethanesulfonate?
The canonical SMILES for bis(4-tert-butylphenyl)iodanium;trifluoromethanesulfonate is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(4-tert-butylphenyl)iodanium;trifluoromethanesulfonate?
The InChIKey is VGZKCAUAQHHGDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26I.CHF3O3S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2-1(3,4)8(5,6)7/h7-14H,1-6H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of bis(4-tert-butylphenyl)iodanium;trifluoromethanesulfonate?
bis(4-tert-butylphenyl)iodanium;trifluoromethanesulfonate has a molecular weight of 542.40 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 2734848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).