benzyl 4-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonyl-3-phenylbutanoate

C27H36O8S — CID 67808855

IUPACbenzyl 4-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonyl-3-phenylbutanoate
SMILESCCOCCOCCOC(=O)C(C)(C)S(=O)(=O)CC(CC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H36O8S/c1-4-32-15-16-33-17-18-34-26(29)27(2,3)36(30,31)21-24(23-13-9-6-10-14-23)19-25(28)35-20-22-11-7-5-8-12-22/h5-14,24H,4,15-21H2,1-3H3
InChIKeyUARFAFRRHASIGB-UHFFFAOYSA-N
MW520.64 g/mol
LogP3.69
Rot. Bonds16

About benzyl 4-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonyl-3-phenylbutanoate

benzyl 4-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonyl-3-phenylbutanoate (PubChem CID 67808855) has the molecular formula C27H36O8S and a molecular weight of 520.64 g/mol. Its IUPAC name is benzyl 4-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonyl-3-phenylbutanoate.

Molecular Properties

Compound Namebenzyl 4-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonyl-3-phenylbutanoate
PubChem CID67808855
Molecular FormulaC27H36O8S
Molecular Weight520.64 g/mol
Exact Mass520.21
IUPAC Namebenzyl 4-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonyl-3-phenylbutanoate
SMILESCCOCCOCCOC(=O)C(C)(C)S(=O)(=O)CC(CC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C27H36O8S/c1-4-32-15-16-33-17-18-34-26(29)27(2,3)36(30,31)21-24(23-13-9-6-10-14-23)19-25(28)35-20-22-11-7-5-8-12-22/h5-14,24H,4,15-21H2,1-3H3
InChIKeyUARFAFRRHASIGB-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
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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Related Compounds

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Benzyl 2-[1-[4-(2-fluorophenyl)phenyl]ethylsulfonyl]acetate
CID 54199283
(R)-2-trifluoromethanesulfonyl-4-phenylbutyric acid, diphenylmethyl ester
CID 86746785
(2S,3S)-2-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-4-oxo-4-phenylmethoxybutane-1-sulfonic acid
CID 91287896
benzhydryl (2R)-4-phenyl-2-(2,2,2-trifluoroethylsulfonyl)butanoate
CID 142635614
benzhydryl (2R)-2-methylsulfonyl-4-phenyl-2-(trifluoromethyl)butanoate
CID 142635620

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonyl-3-phenylbutanoate?
The IUPAC name of benzyl 4-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonyl-3-phenylbutanoate (CID 67808855) is benzyl 4-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonyl-3-phenylbutanoate.
What is the SMILES notation for benzyl 4-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonyl-3-phenylbutanoate?
The canonical SMILES for benzyl 4-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonyl-3-phenylbutanoate is CCOCCOCCOC(=O)C(C)(C)S(=O)(=O)CC(CC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 4-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonyl-3-phenylbutanoate?
The InChIKey is UARFAFRRHASIGB-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(23-13-9-6-10-14-23)19-25(28)35-20-22-11-7-5-8-12-22/h5-14,24H,4,15-21H2,1-3H3.
What are the key properties of benzyl 4-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonyl-3-phenylbutanoate?
benzyl 4-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonyl-3-phenylbutanoate has a molecular weight of 520.64 g/mol, XLogP of 3.69, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-[2-(2-ethoxyethoxy)ethoxy]-2-methyl-1-oxopropan-2-yl]sulfonyl-3-phenylbutanoate is sourced from PubChem (CID 67808855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).