ethyl 2-(4-propanoylphenyl)sulfonylacetate

C13H16O5S — CID 82164552

IUPACethyl 2-(4-propanoylphenyl)sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1ccc(C(=O)CC)cc1
InChIInChI=1S/C13H16O5S/c1-3-12(14)10-5-7-11(8-6-10)19(16,17)9-13(15)18-4-2/h5-8H,3-4,9H2,1-2H3
InChIKeyWWCSJNWZQJSLDY-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.62
Rot. Bonds6

About ethyl 2-(4-propanoylphenyl)sulfonylacetate

ethyl 2-(4-propanoylphenyl)sulfonylacetate (PubChem CID 82164552) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is ethyl 2-(4-propanoylphenyl)sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-(4-propanoylphenyl)sulfonylacetate
PubChem CID82164552
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Nameethyl 2-(4-propanoylphenyl)sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1ccc(C(=O)CC)cc1
InChIInChI=1S/C13H16O5S/c1-3-12(14)10-5-7-11(8-6-10)19(16,17)9-13(15)18-4-2/h5-8H,3-4,9H2,1-2H3
InChIKeyWWCSJNWZQJSLDY-UHFFFAOYSA-N
XLogP1.62
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-butanoylphenyl)sulfonylacetate
CID 82164709
ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfonylacetate
CID 82164947
ethyl 2-[4-(2-hydroxyethyl)phenyl]sulfonylacetate
CID 142427700
4-propanoylbenzenesulfonamide
CID 70209431
ethyl 3-[4-(2-chloroacetyl)phenyl]sulfonylpropanoate
CID 94780639
ethyl 2-(4-prop-2-ynoxyphenyl)sulfonylacetate
CID 11219782
4-propanoylbenzenesulfonic acid
CID 151190628
methyl 4-(4-propanoylphenyl)sulfonylbutanoate
CID 82164580
ethyl 2-[4-(2-oxopropylsulfonyl)phenyl]acetate
CID 67485521
ethyl 3-[4-(formyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-oxopropanoate
CID 123677076
3-(4-propanoylphenyl)sulfonylbutan-2-one
CID 82164567
ethyl 2-(2-methylphenyl)sulfonylacetate
CID 60891426

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-propanoylphenyl)sulfonylacetate?
The IUPAC name of ethyl 2-(4-propanoylphenyl)sulfonylacetate (CID 82164552) is ethyl 2-(4-propanoylphenyl)sulfonylacetate.
What is the SMILES notation for ethyl 2-(4-propanoylphenyl)sulfonylacetate?
The canonical SMILES for ethyl 2-(4-propanoylphenyl)sulfonylacetate is CCOC(=O)CS(=O)(=O)c1ccc(C(=O)CC)cc1.
What is the InChIKey of ethyl 2-(4-propanoylphenyl)sulfonylacetate?
The InChIKey is WWCSJNWZQJSLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-3-12(14)10-5-7-11(8-6-10)19(16,17)9-13(15)18-4-2/h5-8H,3-4,9H2,1-2H3.
What are the key properties of ethyl 2-(4-propanoylphenyl)sulfonylacetate?
ethyl 2-(4-propanoylphenyl)sulfonylacetate has a molecular weight of 284.33 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-propanoylphenyl)sulfonylacetate is sourced from PubChem (CID 82164552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).