ethyl 2-(4-butanoylphenyl)sulfonylacetate

C14H18O5S — CID 82164709

IUPACethyl 2-(4-butanoylphenyl)sulfonylacetate
SMILESCCCC(=O)c1ccc(S(=O)(=O)CC(=O)OCC)cc1
InChIInChI=1S/C14H18O5S/c1-3-5-13(15)11-6-8-12(9-7-11)20(17,18)10-14(16)19-4-2/h6-9H,3-5,10H2,1-2H3
InChIKeyYXUBYWHFMPHQTI-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.01
Rot. Bonds7

About ethyl 2-(4-butanoylphenyl)sulfonylacetate

ethyl 2-(4-butanoylphenyl)sulfonylacetate (PubChem CID 82164709) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is ethyl 2-(4-butanoylphenyl)sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-(4-butanoylphenyl)sulfonylacetate
PubChem CID82164709
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Nameethyl 2-(4-butanoylphenyl)sulfonylacetate
SMILESCCCC(=O)c1ccc(S(=O)(=O)CC(=O)OCC)cc1
InChIInChI=1S/C14H18O5S/c1-3-5-13(15)11-6-8-12(9-7-11)20(17,18)10-14(16)19-4-2/h6-9H,3-5,10H2,1-2H3
InChIKeyYXUBYWHFMPHQTI-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-propanoylphenyl)sulfonylacetate
CID 82164552
ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfonylacetate
CID 82164947
ethyl 2-[4-(2-hydroxyethyl)phenyl]sulfonylacetate
CID 142427700
ethyl 3-[4-(2-chloroacetyl)phenyl]sulfonylpropanoate
CID 94780639
1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one
CID 82164730
1-[4-[(2-methylphenyl)methylsulfonyl]phenyl]butan-1-one
CID 94779610
ethyl 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfonylacetate
CID 64635409
ethyl 2-(4-prop-2-ynoxyphenyl)sulfonylacetate
CID 11219782
ethyl 2-(2-methylphenyl)sulfonylacetate
CID 60891426
ethyl 2-[4-(2-oxopropylsulfonyl)phenyl]acetate
CID 67485521
methyl 5-(4-ethylsulfonylphenyl)-5-oxopentanoate
CID 82550644
ethyl 3-[4-(formyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-oxopropanoate
CID 123677076

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-butanoylphenyl)sulfonylacetate?
The IUPAC name of ethyl 2-(4-butanoylphenyl)sulfonylacetate (CID 82164709) is ethyl 2-(4-butanoylphenyl)sulfonylacetate.
What is the SMILES notation for ethyl 2-(4-butanoylphenyl)sulfonylacetate?
The canonical SMILES for ethyl 2-(4-butanoylphenyl)sulfonylacetate is CCCC(=O)c1ccc(S(=O)(=O)CC(=O)OCC)cc1.
What is the InChIKey of ethyl 2-(4-butanoylphenyl)sulfonylacetate?
The InChIKey is YXUBYWHFMPHQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-3-5-13(15)11-6-8-12(9-7-11)20(17,18)10-14(16)19-4-2/h6-9H,3-5,10H2,1-2H3.
What are the key properties of ethyl 2-(4-butanoylphenyl)sulfonylacetate?
ethyl 2-(4-butanoylphenyl)sulfonylacetate has a molecular weight of 298.36 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-butanoylphenyl)sulfonylacetate is sourced from PubChem (CID 82164709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).