ethyl 2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanoate

C13H18O5S — CID 53381821

IUPACethyl 2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanoate
SMILESCCOC(=O)C(C)(O)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O5S/c1-4-18-12(14)13(3,15)9-19(16,17)11-7-5-10(2)6-8-11/h5-8,15H,4,9H2,1-3H3
InChIKeyWRTITNZLSYJAKL-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.08
Rot. Bonds5

About ethyl 2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanoate

ethyl 2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 53381821) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanoate
PubChem CID53381821
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Nameethyl 2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanoate
SMILESCCOC(=O)C(C)(O)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O5S/c1-4-18-12(14)13(3,15)9-19(16,17)11-7-5-10(2)6-8-11/h5-8,15H,4,9H2,1-3H3
InChIKeyWRTITNZLSYJAKL-UHFFFAOYSA-N
XLogP1.08
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.08
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-methyl-3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of ethyl 2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanoate (CID 53381821) is ethyl 2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for ethyl 2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for ethyl 2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanoate is CCOC(=O)C(C)(O)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is WRTITNZLSYJAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-4-18-12(14)13(3,15)9-19(16,17)11-7-5-10(2)6-8-11/h5-8,15H,4,9H2,1-3H3.
What are the key properties of ethyl 2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanoate?
ethyl 2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 286.35 g/mol, XLogP of 1.08, 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-methyl-3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 53381821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).