1-iodopyrrolidine-2,5-dione;trimethylsilyl trifluoromethanesulfonate

C8H13F3INO5SSi — CID 87435306

IUPAC1-iodopyrrolidine-2,5-dione;trimethylsilyl trifluoromethanesulfonate
SMILESC[Si](C)(C)OS(=O)(=O)C(F)(F)F.O=C1CCC(=O)N1I
InChIInChI=1S/C4H9F3O3SSi.C4H4INO2/c1-12(2,3)10-11(8,9)4(5,6)7;5-6-3(7)1-2-4(6)8/h1-3H3;1-2H2
InChIKeyPCODLRQWNNRPJR-UHFFFAOYSA-N
MW447.25 g/mol
LogP2.17
Rot. Bonds2

About 1-iodopyrrolidine-2,5-dione;trimethylsilyl trifluoromethanesulfonate

1-iodopyrrolidine-2,5-dione;trimethylsilyl trifluoromethanesulfonate (PubChem CID 87435306) has the molecular formula C8H13F3INO5SSi and a molecular weight of 447.25 g/mol. Its IUPAC name is 1-iodopyrrolidine-2,5-dione;trimethylsilyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-iodopyrrolidine-2,5-dione;trimethylsilyl trifluoromethanesulfonate
PubChem CID87435306
Molecular FormulaC8H13F3INO5SSi
Molecular Weight447.25 g/mol
Exact Mass446.93
IUPAC Name1-iodopyrrolidine-2,5-dione;trimethylsilyl trifluoromethanesulfonate
SMILESC[Si](C)(C)OS(=O)(=O)C(F)(F)F.O=C1CCC(=O)N1I
InChIInChI=1S/C4H9F3O3SSi.C4H4INO2/c1-12(2,3)10-11(8,9)4(5,6)7;5-6-3(7)1-2-4(6)8/h1-3H3;1-2H2
InChIKeyPCODLRQWNNRPJR-UHFFFAOYSA-N
XLogP2.17
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-iodopyrrolidine-2,5-dione;trimethylsilyl trifluoromethanesulfonate?
The IUPAC name of 1-iodopyrrolidine-2,5-dione;trimethylsilyl trifluoromethanesulfonate (CID 87435306) is 1-iodopyrrolidine-2,5-dione;trimethylsilyl trifluoromethanesulfonate.
What is the SMILES notation for 1-iodopyrrolidine-2,5-dione;trimethylsilyl trifluoromethanesulfonate?
The canonical SMILES for 1-iodopyrrolidine-2,5-dione;trimethylsilyl trifluoromethanesulfonate is C[Si](C)(C)OS(=O)(=O)C(F)(F)F.O=C1CCC(=O)N1I.
What is the InChIKey of 1-iodopyrrolidine-2,5-dione;trimethylsilyl trifluoromethanesulfonate?
The InChIKey is PCODLRQWNNRPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9F3O3SSi.C4H4INO2/c1-12(2,3)10-11(8,9)4(5,6)7;5-6-3(7)1-2-4(6)8/h1-3H3;1-2H2.
What are the key properties of 1-iodopyrrolidine-2,5-dione;trimethylsilyl trifluoromethanesulfonate?
1-iodopyrrolidine-2,5-dione;trimethylsilyl trifluoromethanesulfonate has a molecular weight of 447.25 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodopyrrolidine-2,5-dione;trimethylsilyl trifluoromethanesulfonate is sourced from PubChem (CID 87435306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).