bis(4-methylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate

C21H18F3IO3S — CID 22389829

IUPACbis(4-methylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate
SMILESCc1ccc([I+]c2ccc(C)cc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C14H14I.C7H5F3O3S/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h3-10H,1-2H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyMQADQTWFHOGXAH-UHFFFAOYSA-M
MW534.34 g/mol
LogP2.04
Rot. Bonds3

About bis(4-methylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate

bis(4-methylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate (PubChem CID 22389829) has the molecular formula C21H18F3IO3S and a molecular weight of 534.34 g/mol. Its IUPAC name is bis(4-methylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namebis(4-methylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate
PubChem CID22389829
Molecular FormulaC21H18F3IO3S
Molecular Weight534.34 g/mol
Exact Mass534.00
IUPAC Namebis(4-methylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate
SMILESCc1ccc([I+]c2ccc(C)cc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C14H14I.C7H5F3O3S/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h3-10H,1-2H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyMQADQTWFHOGXAH-UHFFFAOYSA-M
XLogP2.04
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.34
LogP ≤ 52.04
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'}

Analyze bis(4-methylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate 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 bis(4-methylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of bis(4-methylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate (CID 22389829) is bis(4-methylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for bis(4-methylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for bis(4-methylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate is Cc1ccc([I+]c2ccc(C)cc2)cc1.O=S(=O)([O-])c1ccccc1C(F)(F)F.
What is the InChIKey of bis(4-methylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate?
The InChIKey is MQADQTWFHOGXAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14I.C7H5F3O3S/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h3-10H,1-2H3;1-4H,(H,11,12,13)/q+1;/p-1.
What are the key properties of bis(4-methylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate?
bis(4-methylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate has a molecular weight of 534.34 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)iodanium;2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22389829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).