ethyl 2-hydroxy-2-(4-methylsulfonylphenyl)propanoate

C12H16O5S — CID 55047621

IUPACethyl 2-hydroxy-2-(4-methylsulfonylphenyl)propanoate
SMILESCCOC(=O)C(C)(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H16O5S/c1-4-17-11(13)12(2,14)9-5-7-10(8-6-9)18(3,15)16/h5-8,14H,4H2,1-3H3
InChIKeyAZJKMFZTYXNSBS-UHFFFAOYSA-N
MW272.32 g/mol
LogP0.86
Rot. Bonds4

About ethyl 2-hydroxy-2-(4-methylsulfonylphenyl)propanoate

ethyl 2-hydroxy-2-(4-methylsulfonylphenyl)propanoate (PubChem CID 55047621) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(4-methylsulfonylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(4-methylsulfonylphenyl)propanoate
PubChem CID55047621
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Nameethyl 2-hydroxy-2-(4-methylsulfonylphenyl)propanoate
SMILESCCOC(=O)C(C)(O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H16O5S/c1-4-17-11(13)12(2,14)9-5-7-10(8-6-9)18(3,15)16/h5-8,14H,4H2,1-3H3
InChIKeyAZJKMFZTYXNSBS-UHFFFAOYSA-N
XLogP0.86
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-(4-methylsulfonylphenyl)propanoate?
The IUPAC name of ethyl 2-hydroxy-2-(4-methylsulfonylphenyl)propanoate (CID 55047621) is ethyl 2-hydroxy-2-(4-methylsulfonylphenyl)propanoate.
What is the SMILES notation for ethyl 2-hydroxy-2-(4-methylsulfonylphenyl)propanoate?
The canonical SMILES for ethyl 2-hydroxy-2-(4-methylsulfonylphenyl)propanoate is CCOC(=O)C(C)(O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 2-hydroxy-2-(4-methylsulfonylphenyl)propanoate?
The InChIKey is AZJKMFZTYXNSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-4-17-11(13)12(2,14)9-5-7-10(8-6-9)18(3,15)16/h5-8,14H,4H2,1-3H3.
What are the key properties of ethyl 2-hydroxy-2-(4-methylsulfonylphenyl)propanoate?
ethyl 2-hydroxy-2-(4-methylsulfonylphenyl)propanoate has a molecular weight of 272.32 g/mol, XLogP of 0.86, 4 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-methylsulfonylphenyl)propanoate is sourced from PubChem (CID 55047621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).