[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] acetate

C9H8F3IO5S — CID 14764335

IUPAC[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] acetate
SMILESCC(=O)OI(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C9H8F3IO5S/c1-7(14)17-13(8-5-3-2-4-6-8)18-19(15,16)9(10,11)12/h2-6H,1H3
InChIKeyZASVGYNPMJANRS-UHFFFAOYSA-N
MW412.12 g/mol
LogP2.62
Rot. Bonds4

About [phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] acetate

[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] acetate (PubChem CID 14764335) has the molecular formula C9H8F3IO5S and a molecular weight of 412.12 g/mol. Its IUPAC name is [phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] acetate.

Molecular Properties

Compound Name[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] acetate
PubChem CID14764335
Molecular FormulaC9H8F3IO5S
Molecular Weight412.12 g/mol
Exact Mass411.91
IUPAC Name[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] acetate
SMILESCC(=O)OI(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C9H8F3IO5S/c1-7(14)17-13(8-5-3-2-4-6-8)18-19(15,16)9(10,11)12/h2-6H,1H3
InChIKeyZASVGYNPMJANRS-UHFFFAOYSA-N
XLogP2.62
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.12
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] acetate?
The IUPAC name of [phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] acetate (CID 14764335) is [phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] acetate.
What is the SMILES notation for [phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] acetate?
The canonical SMILES for [phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] acetate is CC(=O)OI(OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] acetate?
The InChIKey is ZASVGYNPMJANRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3IO5S/c1-7(14)17-13(8-5-3-2-4-6-8)18-19(15,16)9(10,11)12/h2-6H,1H3.
What are the key properties of [phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] acetate?
[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] acetate has a molecular weight of 412.12 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl] acetate is sourced from PubChem (CID 14764335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).