1-phenyl-2-(7-triethoxysilylheptylsulfonyl)ethanone

C21H36O6SSi — CID 71445749

IUPAC1-phenyl-2-(7-triethoxysilylheptylsulfonyl)ethanone
SMILESCCO[Si](CCCCCCCS(=O)(=O)CC(=O)c1ccccc1)(OCC)OCC
InChIInChI=1S/C21H36O6SSi/c1-4-25-29(26-5-2,27-6-3)18-14-9-7-8-13-17-28(23,24)19-21(22)20-15-11-10-12-16-20/h10-12,15-16H,4-9,13-14,17-19H2,1-3H3
InChIKeyJJTDLFRWJVVYAP-UHFFFAOYSA-N
MW444.67 g/mol
LogP4.28
Rot. Bonds17

About 1-phenyl-2-(7-triethoxysilylheptylsulfonyl)ethanone

1-phenyl-2-(7-triethoxysilylheptylsulfonyl)ethanone (PubChem CID 71445749) has the molecular formula C21H36O6SSi and a molecular weight of 444.67 g/mol. Its IUPAC name is 1-phenyl-2-(7-triethoxysilylheptylsulfonyl)ethanone.

Molecular Properties

Compound Name1-phenyl-2-(7-triethoxysilylheptylsulfonyl)ethanone
PubChem CID71445749
Molecular FormulaC21H36O6SSi
Molecular Weight444.67 g/mol
Exact Mass444.20
IUPAC Name1-phenyl-2-(7-triethoxysilylheptylsulfonyl)ethanone
SMILESCCO[Si](CCCCCCCS(=O)(=O)CC(=O)c1ccccc1)(OCC)OCC
InChIInChI=1S/C21H36O6SSi/c1-4-25-29(26-5-2,27-6-3)18-14-9-7-8-13-17-28(23,24)19-21(22)20-15-11-10-12-16-20/h10-12,15-16H,4-9,13-14,17-19H2,1-3H3
InChIKeyJJTDLFRWJVVYAP-UHFFFAOYSA-N
XLogP4.28
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.67
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-ethylsulfonyl-1-phenylethanone
CID 19033550
4-ethylsulfonyl-1-phenylbutan-1-one
CID 61057259
1-(4-methylphenyl)-2-pentylsulfonylethanone
CID 107764438
4-pentylsulfonyl-1-phenylbutan-1-one
CID 107764488
1-phenyl-N-(3-triethoxysilylpropyl)methanesulfonamide
CID 68511239
phenyl-[2-(3-triethoxysilylpropyl)phenyl]methanone
CID 141118396
triethoxy(5-phenoxypentyl)silane
CID 69261827
2-(4-aminobutylsulfonyl)-1-(3-methoxyphenyl)ethanone
CID 82180368
18-triethoxysilyloctadecanoic acid
CID 87685990
1-(4-bromophenyl)-2-butylsulfonylethanone
CID 64636338
1-(2-phenylethyl)-3-(4-triethoxysilylbutyl)urea
CID 175303138
N-phenyl-4-triethoxysilylbutanamide
CID 150591248

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(7-triethoxysilylheptylsulfonyl)ethanone?
The IUPAC name of 1-phenyl-2-(7-triethoxysilylheptylsulfonyl)ethanone (CID 71445749) is 1-phenyl-2-(7-triethoxysilylheptylsulfonyl)ethanone.
What is the SMILES notation for 1-phenyl-2-(7-triethoxysilylheptylsulfonyl)ethanone?
The canonical SMILES for 1-phenyl-2-(7-triethoxysilylheptylsulfonyl)ethanone is CCO[Si](CCCCCCCS(=O)(=O)CC(=O)c1ccccc1)(OCC)OCC.
What is the InChIKey of 1-phenyl-2-(7-triethoxysilylheptylsulfonyl)ethanone?
The InChIKey is JJTDLFRWJVVYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6SSi/c1-4-25-29(26-5-2,27-6-3)18-14-9-7-8-13-17-28(23,24)19-21(22)20-15-11-10-12-16-20/h10-12,15-16H,4-9,13-14,17-19H2,1-3H3.
What are the key properties of 1-phenyl-2-(7-triethoxysilylheptylsulfonyl)ethanone?
1-phenyl-2-(7-triethoxysilylheptylsulfonyl)ethanone has a molecular weight of 444.67 g/mol, XLogP of 4.28, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(7-triethoxysilylheptylsulfonyl)ethanone is sourced from PubChem (CID 71445749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).