ethyl 2-[4-(2-oxopropylsulfonyl)phenyl]acetate

C13H16O5S — CID 67485521

IUPACethyl 2-[4-(2-oxopropylsulfonyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(S(=O)(=O)CC(C)=O)cc1
InChIInChI=1S/C13H16O5S/c1-3-18-13(15)8-11-4-6-12(7-5-11)19(16,17)9-10(2)14/h4-7H,3,8-9H2,1-2H3
InChIKeyXDGPCQMEBLURME-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.15
Rot. Bonds6

About ethyl 2-[4-(2-oxopropylsulfonyl)phenyl]acetate

ethyl 2-[4-(2-oxopropylsulfonyl)phenyl]acetate (PubChem CID 67485521) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is ethyl 2-[4-(2-oxopropylsulfonyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-oxopropylsulfonyl)phenyl]acetate
PubChem CID67485521
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Nameethyl 2-[4-(2-oxopropylsulfonyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(S(=O)(=O)CC(C)=O)cc1
InChIInChI=1S/C13H16O5S/c1-3-18-13(15)8-11-4-6-12(7-5-11)19(16,17)9-10(2)14/h4-7H,3,8-9H2,1-2H3
InChIKeyXDGPCQMEBLURME-UHFFFAOYSA-N
XLogP1.15
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 ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-(2-hydroxyethyl)phenyl]sulfonylacetate
CID 142427700
ethyl 2-[4-[(E)-2-[3-[(E)-2-[4-(2-ethoxy-2-oxoethyl)phenyl]ethenyl]-5-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetate
CID 135273843
ethyl 3-(4-ethylsulfonylphenyl)propanoate
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ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfonylacetate
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ethyl 2-phenylacetate
CID 7590
ethyl 2-(4-propanoylphenyl)sulfonylacetate
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ethyl 2-amino-3-[4-(2-ethoxy-2-oxoethyl)phenyl]propanoate
CID 10446326
4-(2-ethoxy-2-oxoethyl)benzenesulfinate
CID 144684303
ethyl 2-[4-[(4-bromophenyl)sulfonylamino]phenyl]acetate
CID 2416586
ethyl 2-phenylacetate;hydrate
CID 141257001
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CID 23333624

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-oxopropylsulfonyl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(2-oxopropylsulfonyl)phenyl]acetate (CID 67485521) is ethyl 2-[4-(2-oxopropylsulfonyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(2-oxopropylsulfonyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(2-oxopropylsulfonyl)phenyl]acetate is CCOC(=O)Cc1ccc(S(=O)(=O)CC(C)=O)cc1.
What is the InChIKey of ethyl 2-[4-(2-oxopropylsulfonyl)phenyl]acetate?
The InChIKey is XDGPCQMEBLURME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-3-18-13(15)8-11-4-6-12(7-5-11)19(16,17)9-10(2)14/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-[4-(2-oxopropylsulfonyl)phenyl]acetate?
ethyl 2-[4-(2-oxopropylsulfonyl)phenyl]acetate has a molecular weight of 284.33 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-oxopropylsulfonyl)phenyl]acetate is sourced from PubChem (CID 67485521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).