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

C17H18F3IO3S — CID 71311054

IUPAC(4-methylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate
SMILESCc1ccc([I+]c2c(C)cc(C)cc2C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H18I.CHF3O3S/c1-11-5-7-15(8-6-11)17-16-13(3)9-12(2)10-14(16)4;2-1(3,4)8(5,6)7/h5-10H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyKVLSSMIQFXWHII-UHFFFAOYSA-M
MW486.29 g/mol
LogP1.10
Rot. Bonds2

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

(4-methylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate (PubChem CID 71311054) has the molecular formula C17H18F3IO3S and a molecular weight of 486.29 g/mol. Its IUPAC name is (4-methylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate
PubChem CID71311054
Molecular FormulaC17H18F3IO3S
Molecular Weight486.29 g/mol
Exact Mass486.00
IUPAC Name(4-methylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate
SMILESCc1ccc([I+]c2c(C)cc(C)cc2C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H18I.CHF3O3S/c1-11-5-7-15(8-6-11)17-16-13(3)9-12(2)10-14(16)4;2-1(3,4)8(5,6)7/h5-10H,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyKVLSSMIQFXWHII-UHFFFAOYSA-M
XLogP1.10
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.29
LogP ≤ 51.10
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-methylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
The IUPAC name of (4-methylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate (CID 71311054) is (4-methylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-methylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
The canonical SMILES for (4-methylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate is Cc1ccc([I+]c2c(C)cc(C)cc2C)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-methylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
The InChIKey is KVLSSMIQFXWHII-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18I.CHF3O3S/c1-11-5-7-15(8-6-11)17-16-13(3)9-12(2)10-14(16)4;2-1(3,4)8(5,6)7/h5-10H,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-methylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate?
(4-methylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate has a molecular weight of 486.29 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 71311054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).