6-[diethoxy(methyl)silyl]-1-(4-methylsulfonylphenyl)hexan-2-one

C18H30O5SSi — CID 58382923

IUPAC6-[diethoxy(methyl)silyl]-1-(4-methylsulfonylphenyl)hexan-2-one
SMILESCCO[Si](C)(CCCCC(=O)Cc1ccc(S(C)(=O)=O)cc1)OCC
InChIInChI=1S/C18H30O5SSi/c1-5-22-25(4,23-6-2)14-8-7-9-17(19)15-16-10-12-18(13-11-16)24(3,20)21/h10-13H,5-9,14-15H2,1-4H3
InChIKeyIUSDHYNHZIDLLQ-UHFFFAOYSA-N
MW386.59 g/mol
LogP3.52
Rot. Bonds12

About 6-[diethoxy(methyl)silyl]-1-(4-methylsulfonylphenyl)hexan-2-one

6-[diethoxy(methyl)silyl]-1-(4-methylsulfonylphenyl)hexan-2-one (PubChem CID 58382923) has the molecular formula C18H30O5SSi and a molecular weight of 386.59 g/mol. Its IUPAC name is 6-[diethoxy(methyl)silyl]-1-(4-methylsulfonylphenyl)hexan-2-one.

Molecular Properties

Compound Name6-[diethoxy(methyl)silyl]-1-(4-methylsulfonylphenyl)hexan-2-one
PubChem CID58382923
Molecular FormulaC18H30O5SSi
Molecular Weight386.59 g/mol
Exact Mass386.16
IUPAC Name6-[diethoxy(methyl)silyl]-1-(4-methylsulfonylphenyl)hexan-2-one
SMILESCCO[Si](C)(CCCCC(=O)Cc1ccc(S(C)(=O)=O)cc1)OCC
InChIInChI=1S/C18H30O5SSi/c1-5-22-25(4,23-6-2)14-8-7-9-17(19)15-16-10-12-18(13-11-16)24(3,20)21/h10-13H,5-9,14-15H2,1-4H3
InChIKeyIUSDHYNHZIDLLQ-UHFFFAOYSA-N
XLogP3.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.59
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Methanesulfonyl-phenyl)-2-phenyl-cyclopent-2-enone
CID 9818233
4-(4-Methylsulfonylphenyl)cyclohexan-1-one
CID 22633637
1-(3-Fluoro-4-(methylsulfonyl)phenyl)propan-2-one
CID 57351278
1-(4-Methylphenyl)sulfonyl-1-phenylpropan-2-one
CID 333976
1-(4-Methylphenyl)sulfonylundecan-2-one
CID 85649549
(7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloctan-4-one
CID 10001750
2-(Benzenesulfonyl)-2-[2-(trimethylsilylmethyl)prop-2-enyl]cyclopentan-1-one
CID 12729180
2-(Benzenesulfonyl)-2-(4-trimethylsilylbut-2-enyl)cyclohexan-1-one
CID 74074484
2-(Benzenesulfonyl)-2-phenyl-3-trimethylsilylcyclopropan-1-one
CID 100933067
2-(Benzenesulfonyl)-2-[2-(trimethylsilylmethyl)buta-2,3-dienyl]cyclopentan-1-one
CID 134888314
3-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]cyclohexan-1-one
CID 134935066
triethoxy-[(Z)-1-(4-methylphenyl)sulfonyl-2-trimethylsilylethenyl]silane
CID 138971609

Frequently Asked Questions

What is the IUPAC name of 6-[diethoxy(methyl)silyl]-1-(4-methylsulfonylphenyl)hexan-2-one?
The IUPAC name of 6-[diethoxy(methyl)silyl]-1-(4-methylsulfonylphenyl)hexan-2-one (CID 58382923) is 6-[diethoxy(methyl)silyl]-1-(4-methylsulfonylphenyl)hexan-2-one.
What is the SMILES notation for 6-[diethoxy(methyl)silyl]-1-(4-methylsulfonylphenyl)hexan-2-one?
The canonical SMILES for 6-[diethoxy(methyl)silyl]-1-(4-methylsulfonylphenyl)hexan-2-one is CCO[Si](C)(CCCCC(=O)Cc1ccc(S(C)(=O)=O)cc1)OCC.
What is the InChIKey of 6-[diethoxy(methyl)silyl]-1-(4-methylsulfonylphenyl)hexan-2-one?
The InChIKey is IUSDHYNHZIDLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5SSi/c1-5-22-25(4,23-6-2)14-8-7-9-17(19)15-16-10-12-18(13-11-16)24(3,20)21/h10-13H,5-9,14-15H2,1-4H3.
What are the key properties of 6-[diethoxy(methyl)silyl]-1-(4-methylsulfonylphenyl)hexan-2-one?
6-[diethoxy(methyl)silyl]-1-(4-methylsulfonylphenyl)hexan-2-one has a molecular weight of 386.59 g/mol, XLogP of 3.52, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[diethoxy(methyl)silyl]-1-(4-methylsulfonylphenyl)hexan-2-one is sourced from PubChem (CID 58382923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).