[dimethyl(phenyl)silyl] 2-(ethylsulfonyloxymethyl)-2-methyl-3-oxobutanoate

C16H24O6SSi — CID 22979642

IUPAC[dimethyl(phenyl)silyl] 2-(ethylsulfonyloxymethyl)-2-methyl-3-oxobutanoate
SMILESCCS(=O)(=O)OCC(C)(C(C)=O)C(=O)O[Si](C)(C)c1ccccc1
InChIInChI=1S/C16H24O6SSi/c1-6-23(19,20)21-12-16(3,13(2)17)15(18)22-24(4,5)14-10-8-7-9-11-14/h7-11H,6,12H2,1-5H3
InChIKeyFTHUOXOGOOTJPP-UHFFFAOYSA-N
MW372.52 g/mol
LogP1.60
Rot. Bonds8

About [dimethyl(phenyl)silyl] 2-(ethylsulfonyloxymethyl)-2-methyl-3-oxobutanoate

[dimethyl(phenyl)silyl] 2-(ethylsulfonyloxymethyl)-2-methyl-3-oxobutanoate (PubChem CID 22979642) has the molecular formula C16H24O6SSi and a molecular weight of 372.52 g/mol. Its IUPAC name is [dimethyl(phenyl)silyl] 2-(ethylsulfonyloxymethyl)-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Name[dimethyl(phenyl)silyl] 2-(ethylsulfonyloxymethyl)-2-methyl-3-oxobutanoate
PubChem CID22979642
Molecular FormulaC16H24O6SSi
Molecular Weight372.52 g/mol
Exact Mass372.11
IUPAC Name[dimethyl(phenyl)silyl] 2-(ethylsulfonyloxymethyl)-2-methyl-3-oxobutanoate
SMILESCCS(=O)(=O)OCC(C)(C(C)=O)C(=O)O[Si](C)(C)c1ccccc1
InChIInChI=1S/C16H24O6SSi/c1-6-23(19,20)21-12-16(3,13(2)17)15(18)22-24(4,5)14-10-8-7-9-11-14/h7-11H,6,12H2,1-5H3
InChIKeyFTHUOXOGOOTJPP-UHFFFAOYSA-N
XLogP1.60
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [dimethyl(phenyl)silyl] 2-(ethylsulfonyloxymethyl)-2-methyl-3-oxobutanoate?
The IUPAC name of [dimethyl(phenyl)silyl] 2-(ethylsulfonyloxymethyl)-2-methyl-3-oxobutanoate (CID 22979642) is [dimethyl(phenyl)silyl] 2-(ethylsulfonyloxymethyl)-2-methyl-3-oxobutanoate.
What is the SMILES notation for [dimethyl(phenyl)silyl] 2-(ethylsulfonyloxymethyl)-2-methyl-3-oxobutanoate?
The canonical SMILES for [dimethyl(phenyl)silyl] 2-(ethylsulfonyloxymethyl)-2-methyl-3-oxobutanoate is CCS(=O)(=O)OCC(C)(C(C)=O)C(=O)O[Si](C)(C)c1ccccc1.
What is the InChIKey of [dimethyl(phenyl)silyl] 2-(ethylsulfonyloxymethyl)-2-methyl-3-oxobutanoate?
The InChIKey is FTHUOXOGOOTJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6SSi/c1-6-23(19,20)21-12-16(3,13(2)17)15(18)22-24(4,5)14-10-8-7-9-11-14/h7-11H,6,12H2,1-5H3.
What are the key properties of [dimethyl(phenyl)silyl] 2-(ethylsulfonyloxymethyl)-2-methyl-3-oxobutanoate?
[dimethyl(phenyl)silyl] 2-(ethylsulfonyloxymethyl)-2-methyl-3-oxobutanoate has a molecular weight of 372.52 g/mol, XLogP of 1.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl(phenyl)silyl] 2-(ethylsulfonyloxymethyl)-2-methyl-3-oxobutanoate is sourced from PubChem (CID 22979642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).