bis(4-tert-butylphenyl)iodanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane

C24H29F6IO6S3 — CID 162111776

IUPACbis(4-tert-butylphenyl)iodanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CS(=O)(=O)[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H26I.C4H3F6O6S3/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-17(11,12)2(18(13,14)3(5,6)7)19(15,16)4(8,9)10/h7-14H,1-6H3;1H3/q+1;-1
InChIKeyZGGAPQOJHDJXSY-UHFFFAOYSA-N
MW750.58 g/mol
LogP2.76
Rot. Bonds5

About bis(4-tert-butylphenyl)iodanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane

bis(4-tert-butylphenyl)iodanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane (PubChem CID 162111776) has the molecular formula C24H29F6IO6S3 and a molecular weight of 750.58 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)iodanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
PubChem CID162111776
Molecular FormulaC24H29F6IO6S3
Molecular Weight750.58 g/mol
Exact Mass750.01
IUPAC Namebis(4-tert-butylphenyl)iodanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CS(=O)(=O)[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H26I.C4H3F6O6S3/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-17(11,12)2(18(13,14)3(5,6)7)19(15,16)4(8,9)10/h7-14H,1-6H3;1H3/q+1;-1
InChIKeyZGGAPQOJHDJXSY-UHFFFAOYSA-N
XLogP2.76
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500750.58
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Bis(4-tert-butylphenyl)iodonium perfluoro-1-butanesulfonate
CID 16216933
Bis(4-tert-butylphenyl)iodanium heptadecafluorooctane-1-sulfonate
CID 21863868
Bis(4-tert-butylphenyl)iodonium trifluoromethanesulfonate
CID 2734848
(3-Methylphenyl)(2,4,6-trimethylphenyl)iodonium Trifluoromethanesulfonate
CID 10719708
(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
[3-(Trifluoromethyl)phenyl](2,4,6-trimethylphenyl)iodonium Trifluoromethanesulfonate
CID 45379265
(4-(Trifluoromethyl)phenyl)(2,4,6-trimethylphenyl)iodonium Trifluoromethanesulfonate
CID 117064601
(2-Methylphenyl)(4-tert-butylphenyl)iodonium triflate
CID 10505539
Mesityl(phenyl)iodonium trifluoromethanesulfonate
CID 11102772

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)iodanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane?
The IUPAC name of bis(4-tert-butylphenyl)iodanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane (CID 162111776) is bis(4-tert-butylphenyl)iodanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane.
What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane?
The canonical SMILES for bis(4-tert-butylphenyl)iodanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CS(=O)(=O)[C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of bis(4-tert-butylphenyl)iodanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane?
The InChIKey is ZGGAPQOJHDJXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26I.C4H3F6O6S3/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-17(11,12)2(18(13,14)3(5,6)7)19(15,16)4(8,9)10/h7-14H,1-6H3;1H3/q+1;-1.
What are the key properties of bis(4-tert-butylphenyl)iodanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane?
bis(4-tert-butylphenyl)iodanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane has a molecular weight of 750.58 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)iodanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane is sourced from PubChem (CID 162111776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).