4-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]butan-2-one

C16H26O3SSi — CID 10592268

IUPAC4-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]butan-2-one
SMILESCC(=O)CC([Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H26O3SSi/c1-13(17)12-15(21(5,6)16(2,3)4)20(18,19)14-10-8-7-9-11-14/h7-11,15H,12H2,1-6H3
InChIKeyORJAJJAEAREGIA-UHFFFAOYSA-N
MW326.53 g/mol
LogP3.86
Rot. Bonds5

About 4-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]butan-2-one

4-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]butan-2-one (PubChem CID 10592268) has the molecular formula C16H26O3SSi and a molecular weight of 326.53 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]butan-2-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]butan-2-one
PubChem CID10592268
Molecular FormulaC16H26O3SSi
Molecular Weight326.53 g/mol
Exact Mass326.14
IUPAC Name4-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]butan-2-one
SMILESCC(=O)CC([Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H26O3SSi/c1-13(17)12-15(21(5,6)16(2,3)4)20(18,19)14-10-8-7-9-11-14/h7-11,15H,12H2,1-6H3
InChIKeyORJAJJAEAREGIA-UHFFFAOYSA-N
XLogP3.86
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-(Phenylsulfonyl)pinacolone
CID 4592745
Phenyl Trimethylsilylmethyl Sulfone
CID 3290840
1-(Phenylsulfonyl)butan-2-one
CID 11031155
Phenylsulfonylacetone
CID 735827
5-Benzenesulfonylpentan-2-one
CID 345621
1-(Benzenesulfonyl)-1-fluoropropan-2-one
CID 15685354
1-((4-Fluorophenyl)sulfonyl)propan-2-one
CID 13794941
AG-G-90643
CID 2724975
1-(Benzenesulfinyl)propan-2-one
CID 5314265
[(E)-2-(benzenesulfonyl)ethenyl]-trimethylsilane
CID 11770575
1-(Benzenesulfonyl)hex-5-en-2-one
CID 12808972
1-[(2-Fluorophenyl)sulfonyl]propan-2-one
CID 53337182

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]butan-2-one?
The IUPAC name of 4-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]butan-2-one (CID 10592268) is 4-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]butan-2-one.
What is the SMILES notation for 4-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]butan-2-one?
The canonical SMILES for 4-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]butan-2-one is CC(=O)CC([Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]butan-2-one?
The InChIKey is ORJAJJAEAREGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3SSi/c1-13(17)12-15(21(5,6)16(2,3)4)20(18,19)14-10-8-7-9-11-14/h7-11,15H,12H2,1-6H3.
What are the key properties of 4-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]butan-2-one?
4-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]butan-2-one has a molecular weight of 326.53 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]butan-2-one is sourced from PubChem (CID 10592268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).