ethyl 2-[4-(2-hydroxyethyl)phenyl]sulfonylacetate

C12H16O5S — CID 142427700

IUPACethyl 2-[4-(2-hydroxyethyl)phenyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1ccc(CCO)cc1
InChIInChI=1S/C12H16O5S/c1-2-17-12(14)9-18(15,16)11-5-3-10(4-6-11)7-8-13/h3-6,13H,2,7-9H2,1H3
InChIKeyZYVQBVMREIXKDE-UHFFFAOYSA-N
MW272.32 g/mol
LogP0.56
Rot. Bonds6

About ethyl 2-[4-(2-hydroxyethyl)phenyl]sulfonylacetate

ethyl 2-[4-(2-hydroxyethyl)phenyl]sulfonylacetate (PubChem CID 142427700) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is ethyl 2-[4-(2-hydroxyethyl)phenyl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-hydroxyethyl)phenyl]sulfonylacetate
PubChem CID142427700
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Nameethyl 2-[4-(2-hydroxyethyl)phenyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1ccc(CCO)cc1
InChIInChI=1S/C12H16O5S/c1-2-17-12(14)9-18(15,16)11-5-3-10(4-6-11)7-8-13/h3-6,13H,2,7-9H2,1H3
InChIKeyZYVQBVMREIXKDE-UHFFFAOYSA-N
XLogP0.56
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(4-ethylsulfonylphenyl)propanoate
CID 71283935
ethyl 2-(4-propanoylphenyl)sulfonylacetate
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ethyl 2-[4-(2-oxopropylsulfonyl)phenyl]acetate
CID 67485521
ethyl 2-(4-butanoylphenyl)sulfonylacetate
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ethyl 2-[4-(2-methylpropanoyl)phenyl]sulfonylacetate
CID 82164947
ethyl 2-(4-prop-2-ynoxyphenyl)sulfonylacetate
CID 11219782
ethyl [4-(2-hydroxyethyl)phenyl] carbonate
CID 121224839
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
ethyl 3-[4-(2-hydroxyethyl)phenoxy]propanoate
CID 86193635
ethyl 2-(2-methylphenyl)sulfonylacetate
CID 60891426
2,2,2-trichloroethyl 2-(4-methylphenyl)sulfonylacetate
CID 14709852
2-[4-(cyclopropylmethylsulfonyl)phenyl]ethanol
CID 138573182

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-hydroxyethyl)phenyl]sulfonylacetate?
The IUPAC name of ethyl 2-[4-(2-hydroxyethyl)phenyl]sulfonylacetate (CID 142427700) is ethyl 2-[4-(2-hydroxyethyl)phenyl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[4-(2-hydroxyethyl)phenyl]sulfonylacetate?
The canonical SMILES for ethyl 2-[4-(2-hydroxyethyl)phenyl]sulfonylacetate is CCOC(=O)CS(=O)(=O)c1ccc(CCO)cc1.
What is the InChIKey of ethyl 2-[4-(2-hydroxyethyl)phenyl]sulfonylacetate?
The InChIKey is ZYVQBVMREIXKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-2-17-12(14)9-18(15,16)11-5-3-10(4-6-11)7-8-13/h3-6,13H,2,7-9H2,1H3.
What are the key properties of ethyl 2-[4-(2-hydroxyethyl)phenyl]sulfonylacetate?
ethyl 2-[4-(2-hydroxyethyl)phenyl]sulfonylacetate has a molecular weight of 272.32 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-hydroxyethyl)phenyl]sulfonylacetate is sourced from PubChem (CID 142427700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).