(4-tert-butylphenyl)-(2-methylphenyl)iodanium;trifluoromethanesulfonate

C18H20F3IO3S — CID 10505539

IUPAC(4-tert-butylphenyl)-(2-methylphenyl)iodanium;trifluoromethanesulfonate
SMILESCc1ccccc1[I+]c1ccc(C(C)(C)C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H20I.CHF3O3S/c1-13-7-5-6-8-16(13)18-15-11-9-14(10-12-15)17(2,3)4;2-1(3,4)8(5,6)7/h5-12H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyWQVMYILUYFDQET-UHFFFAOYSA-M
MW500.32 g/mol
LogP1.47
Rot. Bonds2

About (4-tert-butylphenyl)-(2-methylphenyl)iodanium;trifluoromethanesulfonate

(4-tert-butylphenyl)-(2-methylphenyl)iodanium;trifluoromethanesulfonate (PubChem CID 10505539) has the molecular formula C18H20F3IO3S and a molecular weight of 500.32 g/mol. Its IUPAC name is (4-tert-butylphenyl)-(2-methylphenyl)iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-tert-butylphenyl)-(2-methylphenyl)iodanium;trifluoromethanesulfonate
PubChem CID10505539
Molecular FormulaC18H20F3IO3S
Molecular Weight500.32 g/mol
Exact Mass500.01
IUPAC Name(4-tert-butylphenyl)-(2-methylphenyl)iodanium;trifluoromethanesulfonate
SMILESCc1ccccc1[I+]c1ccc(C(C)(C)C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H20I.CHF3O3S/c1-13-7-5-6-8-16(13)18-15-11-9-14(10-12-15)17(2,3)4;2-1(3,4)8(5,6)7/h5-12H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyWQVMYILUYFDQET-UHFFFAOYSA-M
XLogP1.47
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.32
LogP ≤ 51.47
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 (4-tert-butylphenyl)-(2-methylphenyl)iodanium;trifluoromethanesulfonate?
The IUPAC name of (4-tert-butylphenyl)-(2-methylphenyl)iodanium;trifluoromethanesulfonate (CID 10505539) is (4-tert-butylphenyl)-(2-methylphenyl)iodanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-tert-butylphenyl)-(2-methylphenyl)iodanium;trifluoromethanesulfonate?
The canonical SMILES for (4-tert-butylphenyl)-(2-methylphenyl)iodanium;trifluoromethanesulfonate is Cc1ccccc1[I+]c1ccc(C(C)(C)C)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-tert-butylphenyl)-(2-methylphenyl)iodanium;trifluoromethanesulfonate?
The InChIKey is WQVMYILUYFDQET-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20I.CHF3O3S/c1-13-7-5-6-8-16(13)18-15-11-9-14(10-12-15)17(2,3)4;2-1(3,4)8(5,6)7/h5-12H,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-tert-butylphenyl)-(2-methylphenyl)iodanium;trifluoromethanesulfonate?
(4-tert-butylphenyl)-(2-methylphenyl)iodanium;trifluoromethanesulfonate has a molecular weight of 500.32 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-(2-methylphenyl)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 10505539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).