ethyl 3-(4-chlorophenyl)sulfonylpropanoate

C11H13ClO4S — CID 3092023

IUPACethyl 3-(4-chlorophenyl)sulfonylpropanoate
SMILESCCOC(=O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO4S/c1-2-16-11(13)7-8-17(14,15)10-5-3-9(12)4-6-10/h3-6H,2,7-8H2,1H3
InChIKeyRZYMGVKSNWALIW-UHFFFAOYSA-N
MW276.74 g/mol
LogP2.07
Rot. Bonds5

About ethyl 3-(4-chlorophenyl)sulfonylpropanoate

ethyl 3-(4-chlorophenyl)sulfonylpropanoate (PubChem CID 3092023) has the molecular formula C11H13ClO4S and a molecular weight of 276.74 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)sulfonylpropanoate
PubChem CID3092023
Molecular FormulaC11H13ClO4S
Molecular Weight276.74 g/mol
Exact Mass276.02
IUPAC Nameethyl 3-(4-chlorophenyl)sulfonylpropanoate
SMILESCCOC(=O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO4S/c1-2-16-11(13)7-8-17(14,15)10-5-3-9(12)4-6-10/h3-6H,2,7-8H2,1H3
InChIKeyRZYMGVKSNWALIW-UHFFFAOYSA-N
XLogP2.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)sulfonylpropanoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)sulfonylpropanoate (CID 3092023) is ethyl 3-(4-chlorophenyl)sulfonylpropanoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)sulfonylpropanoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)sulfonylpropanoate is CCOC(=O)CCS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)sulfonylpropanoate?
The InChIKey is RZYMGVKSNWALIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4S/c1-2-16-11(13)7-8-17(14,15)10-5-3-9(12)4-6-10/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 3-(4-chlorophenyl)sulfonylpropanoate?
ethyl 3-(4-chlorophenyl)sulfonylpropanoate has a molecular weight of 276.74 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)sulfonylpropanoate is sourced from PubChem (CID 3092023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).