[(5-acetyl-2-trimethylsilylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate

C18H20F3IO4SSi — CID 101392343

IUPAC[(5-acetyl-2-trimethylsilylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
SMILESCC(=O)c1ccc([Si](C)(C)C)c(I(OS(=O)(=O)C(F)(F)F)c2ccccc2)c1
InChIInChI=1S/C18H20F3IO4SSi/c1-13(23)14-10-11-17(28(2,3)4)16(12-14)22(15-8-6-5-7-9-15)26-27(24,25)18(19,20)21/h5-12H,1-4H3
InChIKeyUYBSYHYDDYNXLK-UHFFFAOYSA-N
MW544.41 g/mol
LogP4.76
Rot. Bonds6

About [(5-acetyl-2-trimethylsilylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate

[(5-acetyl-2-trimethylsilylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate (PubChem CID 101392343) has the molecular formula C18H20F3IO4SSi and a molecular weight of 544.41 g/mol. Its IUPAC name is [(5-acetyl-2-trimethylsilylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(5-acetyl-2-trimethylsilylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
PubChem CID101392343
Molecular FormulaC18H20F3IO4SSi
Molecular Weight544.41 g/mol
Exact Mass543.98
IUPAC Name[(5-acetyl-2-trimethylsilylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
SMILESCC(=O)c1ccc([Si](C)(C)C)c(I(OS(=O)(=O)C(F)(F)F)c2ccccc2)c1
InChIInChI=1S/C18H20F3IO4SSi/c1-13(23)14-10-11-17(28(2,3)4)16(12-14)22(15-8-6-5-7-9-15)26-27(24,25)18(19,20)21/h5-12H,1-4H3
InChIKeyUYBSYHYDDYNXLK-UHFFFAOYSA-N
XLogP4.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.41
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 [(5-acetyl-2-trimethylsilylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [(5-acetyl-2-trimethylsilylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate (CID 101392343) is [(5-acetyl-2-trimethylsilylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(5-acetyl-2-trimethylsilylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [(5-acetyl-2-trimethylsilylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate is CC(=O)c1ccc([Si](C)(C)C)c(I(OS(=O)(=O)C(F)(F)F)c2ccccc2)c1.
What is the InChIKey of [(5-acetyl-2-trimethylsilylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate?
The InChIKey is UYBSYHYDDYNXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3IO4SSi/c1-13(23)14-10-11-17(28(2,3)4)16(12-14)22(15-8-6-5-7-9-15)26-27(24,25)18(19,20)21/h5-12H,1-4H3.
What are the key properties of [(5-acetyl-2-trimethylsilylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate?
[(5-acetyl-2-trimethylsilylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate has a molecular weight of 544.41 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-acetyl-2-trimethylsilylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 101392343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).