ethyl 2-hydroxy-2-(4-methylphenyl)sulfonylpropanoate

C12H16O5S — CID 54223893

IUPACethyl 2-hydroxy-2-(4-methylphenyl)sulfonylpropanoate
SMILESCCOC(=O)C(C)(O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O5S/c1-4-17-11(13)12(3,14)18(15,16)10-7-5-9(2)6-8-10/h5-8,14H,4H2,1-3H3
InChIKeyQENABEXYRRLHKH-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.04
Rot. Bonds4

About ethyl 2-hydroxy-2-(4-methylphenyl)sulfonylpropanoate

ethyl 2-hydroxy-2-(4-methylphenyl)sulfonylpropanoate (PubChem CID 54223893) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(4-methylphenyl)sulfonylpropanoate
PubChem CID54223893
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Nameethyl 2-hydroxy-2-(4-methylphenyl)sulfonylpropanoate
SMILESCCOC(=O)C(C)(O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O5S/c1-4-17-11(13)12(3,14)18(15,16)10-7-5-9(2)6-8-10/h5-8,14H,4H2,1-3H3
InChIKeyQENABEXYRRLHKH-UHFFFAOYSA-N
XLogP1.04
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 ≤ 51.04
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-methylphenyl)sulfonylpropanoate?
The IUPAC name of ethyl 2-hydroxy-2-(4-methylphenyl)sulfonylpropanoate (CID 54223893) is ethyl 2-hydroxy-2-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for ethyl 2-hydroxy-2-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for ethyl 2-hydroxy-2-(4-methylphenyl)sulfonylpropanoate is CCOC(=O)C(C)(O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-hydroxy-2-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is QENABEXYRRLHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-4-17-11(13)12(3,14)18(15,16)10-7-5-9(2)6-8-10/h5-8,14H,4H2,1-3H3.
What are the key properties of ethyl 2-hydroxy-2-(4-methylphenyl)sulfonylpropanoate?
ethyl 2-hydroxy-2-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 272.32 g/mol, XLogP of 1.04, 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-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 54223893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).