ethyl 2-hydroxy-2-[4-(methylsulfonylmethyl)phenyl]acetate

C12H16O5S — CID 117433736

IUPACethyl 2-hydroxy-2-[4-(methylsulfonylmethyl)phenyl]acetate
SMILESCCOC(=O)C(O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C12H16O5S/c1-3-17-12(14)11(13)10-6-4-9(5-7-10)8-18(2,15)16/h4-7,11,13H,3,8H2,1-2H3
InChIKeyDFNNBMYFLXZPEE-UHFFFAOYSA-N
MW272.32 g/mol
LogP0.83
Rot. Bonds5

About ethyl 2-hydroxy-2-[4-(methylsulfonylmethyl)phenyl]acetate

ethyl 2-hydroxy-2-[4-(methylsulfonylmethyl)phenyl]acetate (PubChem CID 117433736) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-[4-(methylsulfonylmethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-[4-(methylsulfonylmethyl)phenyl]acetate
PubChem CID117433736
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Nameethyl 2-hydroxy-2-[4-(methylsulfonylmethyl)phenyl]acetate
SMILESCCOC(=O)C(O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C12H16O5S/c1-3-17-12(14)11(13)10-6-4-9(5-7-10)8-18(2,15)16/h4-7,11,13H,3,8H2,1-2H3
InChIKeyDFNNBMYFLXZPEE-UHFFFAOYSA-N
XLogP0.83
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate
CID 94376486
ethyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 885195
ethyl 2-hydroxy-2-phenylacetate;methane;dihydrochloride
CID 174768847
sodium;ethyl 2-hydroxy-2-phenylacetate;hydride
CID 175364908
ethyl 2-(3-fluoro-4-methylphenyl)-2-hydroxyacetate
CID 63648295
ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 69387082
ethyl 2-hydroxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]acetate
CID 117491682
propyl (2R)-2-fluoro-2-(4-methylphenyl)acetate;propyl (2S)-2-hydroxy-2-(4-methylphenyl)acetate;propyl 2-(4-methylphenyl)acetate
CID 158512337

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-[4-(methylsulfonylmethyl)phenyl]acetate?
The IUPAC name of ethyl 2-hydroxy-2-[4-(methylsulfonylmethyl)phenyl]acetate (CID 117433736) is ethyl 2-hydroxy-2-[4-(methylsulfonylmethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-hydroxy-2-[4-(methylsulfonylmethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-hydroxy-2-[4-(methylsulfonylmethyl)phenyl]acetate is CCOC(=O)C(O)c1ccc(CS(C)(=O)=O)cc1.
What is the InChIKey of ethyl 2-hydroxy-2-[4-(methylsulfonylmethyl)phenyl]acetate?
The InChIKey is DFNNBMYFLXZPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-3-17-12(14)11(13)10-6-4-9(5-7-10)8-18(2,15)16/h4-7,11,13H,3,8H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-2-[4-(methylsulfonylmethyl)phenyl]acetate?
ethyl 2-hydroxy-2-[4-(methylsulfonylmethyl)phenyl]acetate has a molecular weight of 272.32 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-[4-(methylsulfonylmethyl)phenyl]acetate is sourced from PubChem (CID 117433736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).