2-(3-triethoxysilylpropoxy)ethyl 4-methylbenzenesulfonate

C18H32O7SSi — CID 164513131

IUPAC2-(3-triethoxysilylpropoxy)ethyl 4-methylbenzenesulfonate
SMILESCCO[Si](CCCOCCOS(=O)(=O)c1ccc(C)cc1)(OCC)OCC
InChIInChI=1S/C18H32O7SSi/c1-5-23-27(24-6-2,25-7-3)16-8-13-21-14-15-22-26(19,20)18-11-9-17(4)10-12-18/h9-12H,5-8,13-16H2,1-4H3
InChIKeyRTIHBSQTBOREKC-UHFFFAOYSA-N
MW420.60 g/mol
LogP3.16
Rot. Bonds15

About 2-(3-triethoxysilylpropoxy)ethyl 4-methylbenzenesulfonate

2-(3-triethoxysilylpropoxy)ethyl 4-methylbenzenesulfonate (PubChem CID 164513131) has the molecular formula C18H32O7SSi and a molecular weight of 420.60 g/mol. Its IUPAC name is 2-(3-triethoxysilylpropoxy)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(3-triethoxysilylpropoxy)ethyl 4-methylbenzenesulfonate
PubChem CID164513131
Molecular FormulaC18H32O7SSi
Molecular Weight420.60 g/mol
Exact Mass420.16
IUPAC Name2-(3-triethoxysilylpropoxy)ethyl 4-methylbenzenesulfonate
SMILESCCO[Si](CCCOCCOS(=O)(=O)c1ccc(C)cc1)(OCC)OCC
InChIInChI=1S/C18H32O7SSi/c1-5-23-27(24-6-2,25-7-3)16-8-13-21-14-15-22-26(19,20)18-11-9-17(4)10-12-18/h9-12H,5-8,13-16H2,1-4H3
InChIKeyRTIHBSQTBOREKC-UHFFFAOYSA-N
XLogP3.16
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-triethoxysilylpropoxy)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(3-triethoxysilylpropoxy)ethyl 4-methylbenzenesulfonate (CID 164513131) is 2-(3-triethoxysilylpropoxy)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(3-triethoxysilylpropoxy)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(3-triethoxysilylpropoxy)ethyl 4-methylbenzenesulfonate is CCO[Si](CCCOCCOS(=O)(=O)c1ccc(C)cc1)(OCC)OCC.
What is the InChIKey of 2-(3-triethoxysilylpropoxy)ethyl 4-methylbenzenesulfonate?
The InChIKey is RTIHBSQTBOREKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O7SSi/c1-5-23-27(24-6-2,25-7-3)16-8-13-21-14-15-22-26(19,20)18-11-9-17(4)10-12-18/h9-12H,5-8,13-16H2,1-4H3.
What are the key properties of 2-(3-triethoxysilylpropoxy)ethyl 4-methylbenzenesulfonate?
2-(3-triethoxysilylpropoxy)ethyl 4-methylbenzenesulfonate has a molecular weight of 420.60 g/mol, XLogP of 3.16, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-triethoxysilylpropoxy)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 164513131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).