[(2-methylphenyl)-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate

C17H18F3IO3S — CID 15306289

IUPAC[(2-methylphenyl)-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
SMILESCc1cc(C)c(I(OS(=O)(=O)C(F)(F)F)c2ccccc2C)c(C)c1
InChIInChI=1S/C17H18F3IO3S/c1-11-9-13(3)16(14(4)10-11)21(15-8-6-5-7-12(15)2)24-25(22,23)17(18,19)20/h5-10H,1-4H3
InChIKeyMVCHEOXLERUVDZ-UHFFFAOYSA-N
MW486.29 g/mol
LogP5.25
Rot. Bonds4

About [(2-methylphenyl)-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate

[(2-methylphenyl)-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate (PubChem CID 15306289) has the molecular formula C17H18F3IO3S and a molecular weight of 486.29 g/mol. Its IUPAC name is [(2-methylphenyl)-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2-methylphenyl)-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
PubChem CID15306289
Molecular FormulaC17H18F3IO3S
Molecular Weight486.29 g/mol
Exact Mass486.00
IUPAC Name[(2-methylphenyl)-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
SMILESCc1cc(C)c(I(OS(=O)(=O)C(F)(F)F)c2ccccc2C)c(C)c1
InChIInChI=1S/C17H18F3IO3S/c1-11-9-13(3)16(14(4)10-11)21(15-8-6-5-7-12(15)2)24-25(22,23)17(18,19)20/h5-10H,1-4H3
InChIKeyMVCHEOXLERUVDZ-UHFFFAOYSA-N
XLogP5.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.29
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2-methylphenyl)-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2-methylphenyl)-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [(2-methylphenyl)-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate (CID 15306289) is [(2-methylphenyl)-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(2-methylphenyl)-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [(2-methylphenyl)-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate is Cc1cc(C)c(I(OS(=O)(=O)C(F)(F)F)c2ccccc2C)c(C)c1.
What is the InChIKey of [(2-methylphenyl)-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The InChIKey is MVCHEOXLERUVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3IO3S/c1-11-9-13(3)16(14(4)10-11)21(15-8-6-5-7-12(15)2)24-25(22,23)17(18,19)20/h5-10H,1-4H3.
What are the key properties of [(2-methylphenyl)-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate?
[(2-methylphenyl)-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate has a molecular weight of 486.29 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylphenyl)-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 15306289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).