benzyl 3-(4-chlorophenyl)-3-(3-triethoxysilylpropylsulfanyl)propanoate

C25H35ClO5SSi — CID 59537003

IUPACbenzyl 3-(4-chlorophenyl)-3-(3-triethoxysilylpropylsulfanyl)propanoate
SMILESCCO[Si](CCCSC(CC(=O)OCc1ccccc1)c1ccc(Cl)cc1)(OCC)OCC
InChIInChI=1S/C25H35ClO5SSi/c1-4-29-33(30-5-2,31-6-3)18-10-17-32-24(22-13-15-23(26)16-14-22)19-25(27)28-20-21-11-8-7-9-12-21/h7-9,11-16,24H,4-6,10,17-20H2,1-3H3
InChIKeyJPZSINJYHHQDFX-UHFFFAOYSA-N
MW511.16 g/mol
LogP6.69
Rot. Bonds16

About benzyl 3-(4-chlorophenyl)-3-(3-triethoxysilylpropylsulfanyl)propanoate

benzyl 3-(4-chlorophenyl)-3-(3-triethoxysilylpropylsulfanyl)propanoate (PubChem CID 59537003) has the molecular formula C25H35ClO5SSi and a molecular weight of 511.16 g/mol. Its IUPAC name is benzyl 3-(4-chlorophenyl)-3-(3-triethoxysilylpropylsulfanyl)propanoate.

Molecular Properties

Compound Namebenzyl 3-(4-chlorophenyl)-3-(3-triethoxysilylpropylsulfanyl)propanoate
PubChem CID59537003
Molecular FormulaC25H35ClO5SSi
Molecular Weight511.16 g/mol
Exact Mass510.17
IUPAC Namebenzyl 3-(4-chlorophenyl)-3-(3-triethoxysilylpropylsulfanyl)propanoate
SMILESCCO[Si](CCCSC(CC(=O)OCc1ccccc1)c1ccc(Cl)cc1)(OCC)OCC
InChIInChI=1S/C25H35ClO5SSi/c1-4-29-33(30-5-2,31-6-3)18-10-17-32-24(22-13-15-23(26)16-14-22)19-25(27)28-20-21-11-8-7-9-12-21/h7-9,11-16,24H,4-6,10,17-20H2,1-3H3
InChIKeyJPZSINJYHHQDFX-UHFFFAOYSA-N
XLogP6.69
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.16
LogP ≤ 56.69
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-(4-chlorophenyl)-3-(3-triethoxysilylpropylsulfanyl)propanoate?
The IUPAC name of benzyl 3-(4-chlorophenyl)-3-(3-triethoxysilylpropylsulfanyl)propanoate (CID 59537003) is benzyl 3-(4-chlorophenyl)-3-(3-triethoxysilylpropylsulfanyl)propanoate.
What is the SMILES notation for benzyl 3-(4-chlorophenyl)-3-(3-triethoxysilylpropylsulfanyl)propanoate?
The canonical SMILES for benzyl 3-(4-chlorophenyl)-3-(3-triethoxysilylpropylsulfanyl)propanoate is CCO[Si](CCCSC(CC(=O)OCc1ccccc1)c1ccc(Cl)cc1)(OCC)OCC.
What is the InChIKey of benzyl 3-(4-chlorophenyl)-3-(3-triethoxysilylpropylsulfanyl)propanoate?
The InChIKey is JPZSINJYHHQDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClO5SSi/c1-4-29-33(30-5-2,31-6-3)18-10-17-32-24(22-13-15-23(26)16-14-22)19-25(27)28-20-21-11-8-7-9-12-21/h7-9,11-16,24H,4-6,10,17-20H2,1-3H3.
What are the key properties of benzyl 3-(4-chlorophenyl)-3-(3-triethoxysilylpropylsulfanyl)propanoate?
benzyl 3-(4-chlorophenyl)-3-(3-triethoxysilylpropylsulfanyl)propanoate has a molecular weight of 511.16 g/mol, XLogP of 6.69, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-chlorophenyl)-3-(3-triethoxysilylpropylsulfanyl)propanoate is sourced from PubChem (CID 59537003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).