[4-[3-(2-trimethylsilylethynyl)benzoyl]phenyl] trifluoromethanesulfonate

C19H17F3O4SSi — CID 10788559

IUPAC[4-[3-(2-trimethylsilylethynyl)benzoyl]phenyl] trifluoromethanesulfonate
SMILESC[Si](C)(C)C#Cc1cccc(C(=O)c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c1
InChIInChI=1S/C19H17F3O4SSi/c1-28(2,3)12-11-14-5-4-6-16(13-14)18(23)15-7-9-17(10-8-15)26-27(24,25)19(20,21)22/h4-10,13H,1-3H3
InChIKeyFNJNHVHWUNKTHU-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.37
Rot. Bonds4

About [4-[3-(2-trimethylsilylethynyl)benzoyl]phenyl] trifluoromethanesulfonate

[4-[3-(2-trimethylsilylethynyl)benzoyl]phenyl] trifluoromethanesulfonate (PubChem CID 10788559) has the molecular formula C19H17F3O4SSi and a molecular weight of 426.49 g/mol. Its IUPAC name is [4-[3-(2-trimethylsilylethynyl)benzoyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[3-(2-trimethylsilylethynyl)benzoyl]phenyl] trifluoromethanesulfonate
PubChem CID10788559
Molecular FormulaC19H17F3O4SSi
Molecular Weight426.49 g/mol
Exact Mass426.06
IUPAC Name[4-[3-(2-trimethylsilylethynyl)benzoyl]phenyl] trifluoromethanesulfonate
SMILESC[Si](C)(C)C#Cc1cccc(C(=O)c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c1
InChIInChI=1S/C19H17F3O4SSi/c1-28(2,3)12-11-14-5-4-6-16(13-14)18(23)15-7-9-17(10-8-15)26-27(24,25)19(20,21)22/h4-10,13H,1-3H3
InChIKeyFNJNHVHWUNKTHU-UHFFFAOYSA-N
XLogP4.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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 [4-[3-(2-trimethylsilylethynyl)benzoyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[3-(2-trimethylsilylethynyl)benzoyl]phenyl] trifluoromethanesulfonate (CID 10788559) is [4-[3-(2-trimethylsilylethynyl)benzoyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[3-(2-trimethylsilylethynyl)benzoyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[3-(2-trimethylsilylethynyl)benzoyl]phenyl] trifluoromethanesulfonate is C[Si](C)(C)C#Cc1cccc(C(=O)c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c1.
What is the InChIKey of [4-[3-(2-trimethylsilylethynyl)benzoyl]phenyl] trifluoromethanesulfonate?
The InChIKey is FNJNHVHWUNKTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O4SSi/c1-28(2,3)12-11-14-5-4-6-16(13-14)18(23)15-7-9-17(10-8-15)26-27(24,25)19(20,21)22/h4-10,13H,1-3H3.
What are the key properties of [4-[3-(2-trimethylsilylethynyl)benzoyl]phenyl] trifluoromethanesulfonate?
[4-[3-(2-trimethylsilylethynyl)benzoyl]phenyl] trifluoromethanesulfonate has a molecular weight of 426.49 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-trimethylsilylethynyl)benzoyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10788559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).