(3-methylphenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium

C14H11F3IO3S+ — CID 175669134

IUPAC(3-methylphenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium
SMILESCc1cccc([I+]c2ccccc2OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C14H11F3IO3S/c1-10-5-4-6-11(9-10)18-12-7-2-3-8-13(12)21-22(19,20)14(15,16)17/h2-9H,1H3/q+1
InChIKeyYOGJHROOQREXDD-UHFFFAOYSA-N
MW443.20 g/mol
LogP0.35
Rot. Bonds4

About (3-methylphenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium

(3-methylphenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium (PubChem CID 175669134) has the molecular formula C14H11F3IO3S+ and a molecular weight of 443.20 g/mol. Its IUPAC name is (3-methylphenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium.

Molecular Properties

Compound Name(3-methylphenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium
PubChem CID175669134
Molecular FormulaC14H11F3IO3S+
Molecular Weight443.20 g/mol
Exact Mass442.94
IUPAC Name(3-methylphenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium
SMILESCc1cccc([I+]c2ccccc2OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C14H11F3IO3S/c1-10-5-4-6-11(9-10)18-12-7-2-3-8-13(12)21-22(19,20)14(15,16)17/h2-9H,1H3/q+1
InChIKeyYOGJHROOQREXDD-UHFFFAOYSA-N
XLogP0.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.20
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium?
The IUPAC name of (3-methylphenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium (CID 175669134) is (3-methylphenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium.
What is the SMILES notation for (3-methylphenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium?
The canonical SMILES for (3-methylphenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium is Cc1cccc([I+]c2ccccc2OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of (3-methylphenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium?
The InChIKey is YOGJHROOQREXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3IO3S/c1-10-5-4-6-11(9-10)18-12-7-2-3-8-13(12)21-22(19,20)14(15,16)17/h2-9H,1H3/q+1.
What are the key properties of (3-methylphenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium?
(3-methylphenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium has a molecular weight of 443.20 g/mol, XLogP of 0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[2-(trifluoromethylsulfonyloxy)phenyl]iodanium is sourced from PubChem (CID 175669134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).