benzyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate

C25H36O5SSi — CID 59536991

IUPACbenzyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate
SMILESCCO[Si](CCCSC(CC(=O)OCc1ccccc1)c1ccccc1)(OCC)OCC
InChIInChI=1S/C25H36O5SSi/c1-4-28-32(29-5-2,30-6-3)19-13-18-31-24(23-16-11-8-12-17-23)20-25(26)27-21-22-14-9-7-10-15-22/h7-12,14-17,24H,4-6,13,18-21H2,1-3H3
InChIKeyRWCKPYZLNJLKPM-UHFFFAOYSA-N
MW476.71 g/mol
LogP6.03
Rot. Bonds16

About benzyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate

benzyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate (PubChem CID 59536991) has the molecular formula C25H36O5SSi and a molecular weight of 476.71 g/mol. Its IUPAC name is benzyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate.

Molecular Properties

Compound Namebenzyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate
PubChem CID59536991
Molecular FormulaC25H36O5SSi
Molecular Weight476.71 g/mol
Exact Mass476.21
IUPAC Namebenzyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate
SMILESCCO[Si](CCCSC(CC(=O)OCc1ccccc1)c1ccccc1)(OCC)OCC
InChIInChI=1S/C25H36O5SSi/c1-4-28-32(29-5-2,30-6-3)19-13-18-31-24(23-16-11-8-12-17-23)20-25(26)27-21-22-14-9-7-10-15-22/h7-12,14-17,24H,4-6,13,18-21H2,1-3H3
InChIKeyRWCKPYZLNJLKPM-UHFFFAOYSA-N
XLogP6.03
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.71
LogP ≤ 56.03
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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Frequently Asked Questions

What is the IUPAC name of benzyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate?
The IUPAC name of benzyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate (CID 59536991) is benzyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate.
What is the SMILES notation for benzyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate?
The canonical SMILES for benzyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate is CCO[Si](CCCSC(CC(=O)OCc1ccccc1)c1ccccc1)(OCC)OCC.
What is the InChIKey of benzyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate?
The InChIKey is RWCKPYZLNJLKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O5SSi/c1-4-28-32(29-5-2,30-6-3)19-13-18-31-24(23-16-11-8-12-17-23)20-25(26)27-21-22-14-9-7-10-15-22/h7-12,14-17,24H,4-6,13,18-21H2,1-3H3.
What are the key properties of benzyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate?
benzyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate has a molecular weight of 476.71 g/mol, XLogP of 6.03, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-phenyl-3-(3-triethoxysilylpropylsulfanyl)propanoate is sourced from PubChem (CID 59536991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).