[4-(4-acetylphenyl)-2-methyl-6-trimethylsilylphenyl] trifluoromethanesulfonate

C19H21F3O4SSi — CID 122381992

IUPAC[4-(4-acetylphenyl)-2-methyl-6-trimethylsilylphenyl] trifluoromethanesulfonate
SMILESCC(=O)c1ccc(-c2cc(C)c(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)c2)cc1
InChIInChI=1S/C19H21F3O4SSi/c1-12-10-16(15-8-6-14(7-9-15)13(2)23)11-17(28(3,4)5)18(12)26-27(24,25)19(20,21)22/h6-11H,1-5H3
InChIKeyGFRXUAGQGNGMNM-UHFFFAOYSA-N
MW430.52 g/mol
LogP4.64
Rot. Bonds5

About [4-(4-acetylphenyl)-2-methyl-6-trimethylsilylphenyl] trifluoromethanesulfonate

[4-(4-acetylphenyl)-2-methyl-6-trimethylsilylphenyl] trifluoromethanesulfonate (PubChem CID 122381992) has the molecular formula C19H21F3O4SSi and a molecular weight of 430.52 g/mol. Its IUPAC name is [4-(4-acetylphenyl)-2-methyl-6-trimethylsilylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(4-acetylphenyl)-2-methyl-6-trimethylsilylphenyl] trifluoromethanesulfonate
PubChem CID122381992
Molecular FormulaC19H21F3O4SSi
Molecular Weight430.52 g/mol
Exact Mass430.09
IUPAC Name[4-(4-acetylphenyl)-2-methyl-6-trimethylsilylphenyl] trifluoromethanesulfonate
SMILESCC(=O)c1ccc(-c2cc(C)c(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)c2)cc1
InChIInChI=1S/C19H21F3O4SSi/c1-12-10-16(15-8-6-14(7-9-15)13(2)23)11-17(28(3,4)5)18(12)26-27(24,25)19(20,21)22/h6-11H,1-5H3
InChIKeyGFRXUAGQGNGMNM-UHFFFAOYSA-N
XLogP4.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.64
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-acetylphenyl)-2-methyl-6-trimethylsilylphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(4-acetylphenyl)-2-methyl-6-trimethylsilylphenyl] trifluoromethanesulfonate (CID 122381992) is [4-(4-acetylphenyl)-2-methyl-6-trimethylsilylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(4-acetylphenyl)-2-methyl-6-trimethylsilylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(4-acetylphenyl)-2-methyl-6-trimethylsilylphenyl] trifluoromethanesulfonate is CC(=O)c1ccc(-c2cc(C)c(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)c2)cc1.
What is the InChIKey of [4-(4-acetylphenyl)-2-methyl-6-trimethylsilylphenyl] trifluoromethanesulfonate?
The InChIKey is GFRXUAGQGNGMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3O4SSi/c1-12-10-16(15-8-6-14(7-9-15)13(2)23)11-17(28(3,4)5)18(12)26-27(24,25)19(20,21)22/h6-11H,1-5H3.
What are the key properties of [4-(4-acetylphenyl)-2-methyl-6-trimethylsilylphenyl] trifluoromethanesulfonate?
[4-(4-acetylphenyl)-2-methyl-6-trimethylsilylphenyl] trifluoromethanesulfonate has a molecular weight of 430.52 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-acetylphenyl)-2-methyl-6-trimethylsilylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 122381992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).