ethyl 3-(4-methylsulfonylphenyl)propanoate

C12H16O4S — CID 11849413

IUPACethyl 3-(4-methylsulfonylphenyl)propanoate
SMILESCCOC(=O)CCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H16O4S/c1-3-16-12(13)9-6-10-4-7-11(8-5-10)17(2,14)15/h4-5,7-8H,3,6,9H2,1-2H3
InChIKeyAHRQUQQADRPQOR-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.59
Rot. Bonds5

About ethyl 3-(4-methylsulfonylphenyl)propanoate

ethyl 3-(4-methylsulfonylphenyl)propanoate (PubChem CID 11849413) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is ethyl 3-(4-methylsulfonylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-methylsulfonylphenyl)propanoate
PubChem CID11849413
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Nameethyl 3-(4-methylsulfonylphenyl)propanoate
SMILESCCOC(=O)CCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H16O4S/c1-3-16-12(13)9-6-10-4-7-11(8-5-10)17(2,14)15/h4-5,7-8H,3,6,9H2,1-2H3
InChIKeyAHRQUQQADRPQOR-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylsulfonylphenyl)propanoate?
The IUPAC name of ethyl 3-(4-methylsulfonylphenyl)propanoate (CID 11849413) is ethyl 3-(4-methylsulfonylphenyl)propanoate.
What is the SMILES notation for ethyl 3-(4-methylsulfonylphenyl)propanoate?
The canonical SMILES for ethyl 3-(4-methylsulfonylphenyl)propanoate is CCOC(=O)CCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 3-(4-methylsulfonylphenyl)propanoate?
The InChIKey is AHRQUQQADRPQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-3-16-12(13)9-6-10-4-7-11(8-5-10)17(2,14)15/h4-5,7-8H,3,6,9H2,1-2H3.
What are the key properties of ethyl 3-(4-methylsulfonylphenyl)propanoate?
ethyl 3-(4-methylsulfonylphenyl)propanoate has a molecular weight of 256.32 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylsulfonylphenyl)propanoate is sourced from PubChem (CID 11849413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).