tributylsilyl 3,5-dimethylbenzenesulfonate

C20H36O3SSi — CID 21102981

IUPACtributylsilyl 3,5-dimethylbenzenesulfonate
SMILESCCCC[Si](CCCC)(CCCC)OS(=O)(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C20H36O3SSi/c1-6-9-12-25(13-10-7-2,14-11-8-3)23-24(21,22)20-16-18(4)15-19(5)17-20/h15-17H,6-14H2,1-5H3
InChIKeyQHICQZDQUWDNGW-UHFFFAOYSA-N
MW384.66 g/mol
LogP6.35
Rot. Bonds12

About tributylsilyl 3,5-dimethylbenzenesulfonate

tributylsilyl 3,5-dimethylbenzenesulfonate (PubChem CID 21102981) has the molecular formula C20H36O3SSi and a molecular weight of 384.66 g/mol. Its IUPAC name is tributylsilyl 3,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Nametributylsilyl 3,5-dimethylbenzenesulfonate
PubChem CID21102981
Molecular FormulaC20H36O3SSi
Molecular Weight384.66 g/mol
Exact Mass384.22
IUPAC Nametributylsilyl 3,5-dimethylbenzenesulfonate
SMILESCCCC[Si](CCCC)(CCCC)OS(=O)(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C20H36O3SSi/c1-6-9-12-25(13-10-7-2,14-11-8-3)23-24(21,22)20-16-18(4)15-19(5)17-20/h15-17H,6-14H2,1-5H3
InChIKeyQHICQZDQUWDNGW-UHFFFAOYSA-N
XLogP6.35
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 ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tributylsilyl 3,5-dimethylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tributylsilyl 3,5-dimethylbenzenesulfonate?
The IUPAC name of tributylsilyl 3,5-dimethylbenzenesulfonate (CID 21102981) is tributylsilyl 3,5-dimethylbenzenesulfonate.
What is the SMILES notation for tributylsilyl 3,5-dimethylbenzenesulfonate?
The canonical SMILES for tributylsilyl 3,5-dimethylbenzenesulfonate is CCCC[Si](CCCC)(CCCC)OS(=O)(=O)c1cc(C)cc(C)c1.
What is the InChIKey of tributylsilyl 3,5-dimethylbenzenesulfonate?
The InChIKey is QHICQZDQUWDNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3SSi/c1-6-9-12-25(13-10-7-2,14-11-8-3)23-24(21,22)20-16-18(4)15-19(5)17-20/h15-17H,6-14H2,1-5H3.
What are the key properties of tributylsilyl 3,5-dimethylbenzenesulfonate?
tributylsilyl 3,5-dimethylbenzenesulfonate has a molecular weight of 384.66 g/mol, XLogP of 6.35, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributylsilyl 3,5-dimethylbenzenesulfonate is sourced from PubChem (CID 21102981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).