phenyl(2-trimethylsilylethynyl)iodanium;trifluoromethanesulfonate

C12H14F3IO3SSi — CID 10972396

IUPACphenyl(2-trimethylsilylethynyl)iodanium;trifluoromethanesulfonate
SMILESC[Si](C)(C)C#C[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H14ISi.CHF3O3S/c1-13(2,3)10-9-12-11-7-5-4-6-8-11;2-1(3,4)8(5,6)7/h4-8H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyZNAYYADNSBQPEH-UHFFFAOYSA-M
MW450.29 g/mol
LogP-0.17
Rot. Bonds1

About phenyl(2-trimethylsilylethynyl)iodanium;trifluoromethanesulfonate

phenyl(2-trimethylsilylethynyl)iodanium;trifluoromethanesulfonate (PubChem CID 10972396) has the molecular formula C12H14F3IO3SSi and a molecular weight of 450.29 g/mol. Its IUPAC name is phenyl(2-trimethylsilylethynyl)iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namephenyl(2-trimethylsilylethynyl)iodanium;trifluoromethanesulfonate
PubChem CID10972396
Molecular FormulaC12H14F3IO3SSi
Molecular Weight450.29 g/mol
Exact Mass449.94
IUPAC Namephenyl(2-trimethylsilylethynyl)iodanium;trifluoromethanesulfonate
SMILESC[Si](C)(C)C#C[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H14ISi.CHF3O3S/c1-13(2,3)10-9-12-11-7-5-4-6-8-11;2-1(3,4)8(5,6)7/h4-8H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyZNAYYADNSBQPEH-UHFFFAOYSA-M
XLogP-0.17
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl(2-trimethylsilylethynyl)iodanium;trifluoromethanesulfonate?
The IUPAC name of phenyl(2-trimethylsilylethynyl)iodanium;trifluoromethanesulfonate (CID 10972396) is phenyl(2-trimethylsilylethynyl)iodanium;trifluoromethanesulfonate.
What is the SMILES notation for phenyl(2-trimethylsilylethynyl)iodanium;trifluoromethanesulfonate?
The canonical SMILES for phenyl(2-trimethylsilylethynyl)iodanium;trifluoromethanesulfonate is C[Si](C)(C)C#C[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of phenyl(2-trimethylsilylethynyl)iodanium;trifluoromethanesulfonate?
The InChIKey is ZNAYYADNSBQPEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14ISi.CHF3O3S/c1-13(2,3)10-9-12-11-7-5-4-6-8-11;2-1(3,4)8(5,6)7/h4-8H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of phenyl(2-trimethylsilylethynyl)iodanium;trifluoromethanesulfonate?
phenyl(2-trimethylsilylethynyl)iodanium;trifluoromethanesulfonate has a molecular weight of 450.29 g/mol, XLogP of -0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl(2-trimethylsilylethynyl)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 10972396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).