ethyl 3-(4-methylphenyl)sulfonylpropanoate

C12H16O4S — CID 14866793

IUPACethyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCCOC(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O4S/c1-3-16-12(13)8-9-17(14,15)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3
InChIKeyPAILXJPPPCEWHV-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.72
Rot. Bonds5

About ethyl 3-(4-methylphenyl)sulfonylpropanoate

ethyl 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 14866793) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID14866793
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Nameethyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCCOC(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O4S/c1-3-16-12(13)8-9-17(14,15)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3
InChIKeyPAILXJPPPCEWHV-UHFFFAOYSA-N
XLogP1.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of ethyl 3-(4-methylphenyl)sulfonylpropanoate (CID 14866793) is ethyl 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for ethyl 3-(4-methylphenyl)sulfonylpropanoate is CCOC(=O)CCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is PAILXJPPPCEWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-3-16-12(13)8-9-17(14,15)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-(4-methylphenyl)sulfonylpropanoate?
ethyl 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 256.32 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 14866793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).