[7-(benzenesulfonyl)-2-methylheptan-2-yl]oxy-triethylsilane

C20H36O3SSi — CID 18961718

IUPAC[7-(benzenesulfonyl)-2-methylheptan-2-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)OC(C)(C)CCCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H36O3SSi/c1-6-25(7-2,8-3)23-20(4,5)17-13-10-14-18-24(21,22)19-15-11-9-12-16-19/h9,11-12,15-16H,6-8,10,13-14,17-18H2,1-5H3
InChIKeyDCCBLDWLHFZEFN-UHFFFAOYSA-N
MW384.66 g/mol
LogP5.82
Rot. Bonds12

About [7-(benzenesulfonyl)-2-methylheptan-2-yl]oxy-triethylsilane

[7-(benzenesulfonyl)-2-methylheptan-2-yl]oxy-triethylsilane (PubChem CID 18961718) has the molecular formula C20H36O3SSi and a molecular weight of 384.66 g/mol. Its IUPAC name is [7-(benzenesulfonyl)-2-methylheptan-2-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[7-(benzenesulfonyl)-2-methylheptan-2-yl]oxy-triethylsilane
PubChem CID18961718
Molecular FormulaC20H36O3SSi
Molecular Weight384.66 g/mol
Exact Mass384.22
IUPAC Name[7-(benzenesulfonyl)-2-methylheptan-2-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)OC(C)(C)CCCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H36O3SSi/c1-6-25(7-2,8-3)23-20(4,5)17-13-10-14-18-24(21,22)19-15-11-9-12-16-19/h9,11-12,15-16H,6-8,10,13-14,17-18H2,1-5H3
InChIKeyDCCBLDWLHFZEFN-UHFFFAOYSA-N
XLogP5.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.66
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(benzenesulfonyl)-2-methylheptan-2-yl]oxy-triethylsilane?
The IUPAC name of [7-(benzenesulfonyl)-2-methylheptan-2-yl]oxy-triethylsilane (CID 18961718) is [7-(benzenesulfonyl)-2-methylheptan-2-yl]oxy-triethylsilane.
What is the SMILES notation for [7-(benzenesulfonyl)-2-methylheptan-2-yl]oxy-triethylsilane?
The canonical SMILES for [7-(benzenesulfonyl)-2-methylheptan-2-yl]oxy-triethylsilane is CC[Si](CC)(CC)OC(C)(C)CCCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of [7-(benzenesulfonyl)-2-methylheptan-2-yl]oxy-triethylsilane?
The InChIKey is DCCBLDWLHFZEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3SSi/c1-6-25(7-2,8-3)23-20(4,5)17-13-10-14-18-24(21,22)19-15-11-9-12-16-19/h9,11-12,15-16H,6-8,10,13-14,17-18H2,1-5H3.
What are the key properties of [7-(benzenesulfonyl)-2-methylheptan-2-yl]oxy-triethylsilane?
[7-(benzenesulfonyl)-2-methylheptan-2-yl]oxy-triethylsilane has a molecular weight of 384.66 g/mol, XLogP of 5.82, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(benzenesulfonyl)-2-methylheptan-2-yl]oxy-triethylsilane is sourced from PubChem (CID 18961718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).