ethyl 5-(4-methylphenyl)sulfonyl-3-oxopentanoate

C14H18O5S — CID 71310786

IUPACethyl 5-(4-methylphenyl)sulfonyl-3-oxopentanoate
SMILESCCOC(=O)CC(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O5S/c1-3-19-14(16)10-12(15)8-9-20(17,18)13-6-4-11(2)5-7-13/h4-7H,3,8-10H2,1-2H3
InChIKeyAPRUPJUUTCSBAE-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.68
Rot. Bonds7

About ethyl 5-(4-methylphenyl)sulfonyl-3-oxopentanoate

ethyl 5-(4-methylphenyl)sulfonyl-3-oxopentanoate (PubChem CID 71310786) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is ethyl 5-(4-methylphenyl)sulfonyl-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(4-methylphenyl)sulfonyl-3-oxopentanoate
PubChem CID71310786
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Nameethyl 5-(4-methylphenyl)sulfonyl-3-oxopentanoate
SMILESCCOC(=O)CC(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O5S/c1-3-19-14(16)10-12(15)8-9-20(17,18)13-6-4-11(2)5-7-13/h4-7H,3,8-10H2,1-2H3
InChIKeyAPRUPJUUTCSBAE-UHFFFAOYSA-N
XLogP1.68
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 39660
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Propanoic acid, 3-((4-methylphenyl)sulfonyl)-2-oxo-, ethyl ester
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Ethyl 3,3-dimethyl-4-oxo-5-(phenylsulfonyl)pentanoate
CID 44437616
Acetic acid, (p-tolylsulfonyl)-, ethyl ester
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Methyl 3-(4-methylphenyl)sulfonylpropanoate
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butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 15111999
(5-Methyl-2-oxooxolan-3-yl) 3-(4-methylphenyl)sulfonylpropanoate
CID 16331380
Ethyl 2-tosylpropanoate
CID 10848678
ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate
CID 102084436
Ethyl 2-acetyl-4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate
CID 154714999

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methylphenyl)sulfonyl-3-oxopentanoate?
The IUPAC name of ethyl 5-(4-methylphenyl)sulfonyl-3-oxopentanoate (CID 71310786) is ethyl 5-(4-methylphenyl)sulfonyl-3-oxopentanoate.
What is the SMILES notation for ethyl 5-(4-methylphenyl)sulfonyl-3-oxopentanoate?
The canonical SMILES for ethyl 5-(4-methylphenyl)sulfonyl-3-oxopentanoate is CCOC(=O)CC(=O)CCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 5-(4-methylphenyl)sulfonyl-3-oxopentanoate?
The InChIKey is APRUPJUUTCSBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-3-19-14(16)10-12(15)8-9-20(17,18)13-6-4-11(2)5-7-13/h4-7H,3,8-10H2,1-2H3.
What are the key properties of ethyl 5-(4-methylphenyl)sulfonyl-3-oxopentanoate?
ethyl 5-(4-methylphenyl)sulfonyl-3-oxopentanoate has a molecular weight of 298.36 g/mol, XLogP of 1.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methylphenyl)sulfonyl-3-oxopentanoate is sourced from PubChem (CID 71310786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).