benzyl 2-benzyl-3-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate

C27H36O8S — CID 54520543

IUPACbenzyl 2-benzyl-3-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate
SMILESCCOCCOCCOC(=O)C(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H36O8S/c1-4-32-15-16-33-17-18-34-26(29)27(2,3)36(30,31)21-24(19-22-11-7-5-8-12-22)25(28)35-20-23-13-9-6-10-14-23/h5-14,24H,4,15-21H2,1-3H3
InChIKeyYPMKLRKVCGCDFO-UHFFFAOYSA-N
MW520.64 g/mol
LogP3.38
Rot. Bonds16

About benzyl 2-benzyl-3-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate

benzyl 2-benzyl-3-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate (PubChem CID 54520543) has the molecular formula C27H36O8S and a molecular weight of 520.64 g/mol. Its IUPAC name is benzyl 2-benzyl-3-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate.

Molecular Properties

Compound Namebenzyl 2-benzyl-3-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate
PubChem CID54520543
Molecular FormulaC27H36O8S
Molecular Weight520.64 g/mol
Exact Mass520.21
IUPAC Namebenzyl 2-benzyl-3-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate
SMILESCCOCCOCCOC(=O)C(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H36O8S/c1-4-32-15-16-33-17-18-34-26(29)27(2,3)36(30,31)21-24(19-22-11-7-5-8-12-22)25(28)35-20-23-13-9-6-10-14-23/h5-14,24H,4,15-21H2,1-3H3
InChIKeyYPMKLRKVCGCDFO-UHFFFAOYSA-N
XLogP3.38
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-benzyl-3-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate?
The IUPAC name of benzyl 2-benzyl-3-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate (CID 54520543) is benzyl 2-benzyl-3-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate.
What is the SMILES notation for benzyl 2-benzyl-3-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate?
The canonical SMILES for benzyl 2-benzyl-3-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate is CCOCCOCCOC(=O)C(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-benzyl-3-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate?
The InChIKey is YPMKLRKVCGCDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O8S/c1-4-32-15-16-33-17-18-34-26(29)27(2,3)36(30,31)21-24(19-22-11-7-5-8-12-22)25(28)35-20-23-13-9-6-10-14-23/h5-14,24H,4,15-21H2,1-3H3.
What are the key properties of benzyl 2-benzyl-3-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate?
benzyl 2-benzyl-3-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate has a molecular weight of 520.64 g/mol, XLogP of 3.38, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-benzyl-3-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonylpropanoate is sourced from PubChem (CID 54520543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).