[(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate

C28H24F6I2O6S2 — CID 142667561

IUPAC[(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
SMILESCc1ccccc1I(OS(=O)(=O)C(F)(F)F)c1ccccc1.Cc1ccccc1I(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/2C14H12F3IO3S/c2*1-11-7-5-6-10-13(11)18(12-8-3-2-4-9-12)21-22(19,20)14(15,16)17/h2*2-10H,1H3
InChIKeyIHYZBWFJEARBCD-UHFFFAOYSA-N
MW888.42 g/mol
LogP8.64
Rot. Bonds8

About [(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate

[(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate (PubChem CID 142667561) has the molecular formula C28H24F6I2O6S2 and a molecular weight of 888.42 g/mol. Its IUPAC name is [(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
PubChem CID142667561
Molecular FormulaC28H24F6I2O6S2
Molecular Weight888.42 g/mol
Exact Mass887.90
IUPAC Name[(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
SMILESCc1ccccc1I(OS(=O)(=O)C(F)(F)F)c1ccccc1.Cc1ccccc1I(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/2C14H12F3IO3S/c2*1-11-7-5-6-10-13(11)18(12-8-3-2-4-9-12)21-22(19,20)14(15,16)17/h2*2-10H,1H3
InChIKeyIHYZBWFJEARBCD-UHFFFAOYSA-N
XLogP8.64
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.42
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2-methylphenyl)-phenyl-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

Related Compounds

[phenyl-(2,4,6-trimethylphenyl)-lambda3-iodanyl] trifluoromethanesulfonate
CID 15046624
(diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 158041426
[1,1,2,2,3,3,3-heptafluoropropyl-(2-methylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 134930331
[bis(2-phenylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 154635951
[(5-acetyl-2-trimethylsilylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
CID 101392343
[phenyl-[(1R,4S)-3-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-lambda3-iodanyl] trifluoromethanesulfonate
CID 14909246
(diphenyl-lambda3-iodanyl) hydrogen sulfate
CID 14204912
[[4-(pentafluoro-λ6-sulfanyl)phenyl]-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 122376914
[acetamido(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate
CID 14764337
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
[(4-tert-butylphenyl)-(4-nitrophenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 11541047
[phenyl-[2-[4-[2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]ethynyl]phenyl]ethynyl]-λ3-iodanyl] trifluoromethanesulfonate
CID 134904961

Frequently Asked Questions

What is the IUPAC name of [(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate (CID 142667561) is [(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate is Cc1ccccc1I(OS(=O)(=O)C(F)(F)F)c1ccccc1.Cc1ccccc1I(OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate?
The InChIKey is IHYZBWFJEARBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12F3IO3S/c2*1-11-7-5-6-10-13(11)18(12-8-3-2-4-9-12)21-22(19,20)14(15,16)17/h2*2-10H,1H3.
What are the key properties of [(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate?
[(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate has a molecular weight of 888.42 g/mol, XLogP of 8.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 142667561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).