bis(4-propan-2-ylphenyl)iodanium;trifluoromethanesulfonate

C19H22F3IO3S — CID 158145244

IUPACbis(4-propan-2-ylphenyl)iodanium;trifluoromethanesulfonate
SMILESCC(C)c1ccc([I+]c2ccc(C(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H22I.CHF3O3S/c1-13(2)15-5-9-17(10-6-15)19-18-11-7-16(8-12-18)14(3)4;2-1(3,4)8(5,6)7/h5-14H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyFULAZVCRNMUINK-UHFFFAOYSA-M
MW514.35 g/mol
LogP2.11
Rot. Bonds4

About bis(4-propan-2-ylphenyl)iodanium;trifluoromethanesulfonate

bis(4-propan-2-ylphenyl)iodanium;trifluoromethanesulfonate (PubChem CID 158145244) has the molecular formula C19H22F3IO3S and a molecular weight of 514.35 g/mol. Its IUPAC name is bis(4-propan-2-ylphenyl)iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(4-propan-2-ylphenyl)iodanium;trifluoromethanesulfonate
PubChem CID158145244
Molecular FormulaC19H22F3IO3S
Molecular Weight514.35 g/mol
Exact Mass514.03
IUPAC Namebis(4-propan-2-ylphenyl)iodanium;trifluoromethanesulfonate
SMILESCC(C)c1ccc([I+]c2ccc(C(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H22I.CHF3O3S/c1-13(2)15-5-9-17(10-6-15)19-18-11-7-16(8-12-18)14(3)4;2-1(3,4)8(5,6)7/h5-14H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyFULAZVCRNMUINK-UHFFFAOYSA-M
XLogP2.11
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.35
LogP ≤ 52.11
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

4-propan-2-ylphenol;trifluoromethanesulfonate
CID 91607276
bis(4-chlorophenyl)iodanium;trifluoromethanesulfonate
CID 22389797
(4-nitrophenyl)-[2,4,6-tri(propan-2-yl)phenyl]iodanium;trifluoromethanesulfonate
CID 24939027
imino-oxo-(4-propan-2-ylphenyl)-(trifluoromethyl)-λ6-sulfane
CID 167284370
bis(4-propan-2-ylphenyl)iodanium;2,5-dichlorobenzenesulfonate
CID 22935143
bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate
CID 159324580
methane;(4-methylphenyl)-(4-propan-2-ylphenyl)iodanium
CID 160535217
(4-methylphenyl)-(4-propan-2-ylphenyl)iodanium chloride
CID 71349867
bis(4-tert-butylphenyl)iodanium;bis(trifluoromethanesulfonate);triphenylsulfanium
CID 161153054
diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate)
CID 158777761
trifluoromethyl 4-propan-2-ylbenzenesulfonate
CID 175209424
1,1,2,3,3,3-hexafluoropropane-1-sulfonate;(4-methylphenyl)-phenyliodanium
CID 22625512

Frequently Asked Questions

What is the IUPAC name of bis(4-propan-2-ylphenyl)iodanium;trifluoromethanesulfonate?
The IUPAC name of bis(4-propan-2-ylphenyl)iodanium;trifluoromethanesulfonate (CID 158145244) is bis(4-propan-2-ylphenyl)iodanium;trifluoromethanesulfonate.
What is the SMILES notation for bis(4-propan-2-ylphenyl)iodanium;trifluoromethanesulfonate?
The canonical SMILES for bis(4-propan-2-ylphenyl)iodanium;trifluoromethanesulfonate is CC(C)c1ccc([I+]c2ccc(C(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(4-propan-2-ylphenyl)iodanium;trifluoromethanesulfonate?
The InChIKey is FULAZVCRNMUINK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22I.CHF3O3S/c1-13(2)15-5-9-17(10-6-15)19-18-11-7-16(8-12-18)14(3)4;2-1(3,4)8(5,6)7/h5-14H,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of bis(4-propan-2-ylphenyl)iodanium;trifluoromethanesulfonate?
bis(4-propan-2-ylphenyl)iodanium;trifluoromethanesulfonate has a molecular weight of 514.35 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-propan-2-ylphenyl)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 158145244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).