ethyl 3-(4-cyanophenyl)sulfonylpropanoate

C12H13NO4S — CID 54212663

IUPACethyl 3-(4-cyanophenyl)sulfonylpropanoate
SMILESCCOC(=O)CCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H13NO4S/c1-2-17-12(14)7-8-18(15,16)11-5-3-10(9-13)4-6-11/h3-6H,2,7-8H2,1H3
InChIKeyPXABWYLWQWWVII-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.29
Rot. Bonds5

About ethyl 3-(4-cyanophenyl)sulfonylpropanoate

ethyl 3-(4-cyanophenyl)sulfonylpropanoate (PubChem CID 54212663) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is ethyl 3-(4-cyanophenyl)sulfonylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4-cyanophenyl)sulfonylpropanoate
PubChem CID54212663
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Nameethyl 3-(4-cyanophenyl)sulfonylpropanoate
SMILESCCOC(=O)CCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H13NO4S/c1-2-17-12(14)7-8-18(15,16)11-5-3-10(9-13)4-6-11/h3-6H,2,7-8H2,1H3
InChIKeyPXABWYLWQWWVII-UHFFFAOYSA-N
XLogP1.29
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-cyanophenyl)sulfonylpropanoate?
The IUPAC name of ethyl 3-(4-cyanophenyl)sulfonylpropanoate (CID 54212663) is ethyl 3-(4-cyanophenyl)sulfonylpropanoate.
What is the SMILES notation for ethyl 3-(4-cyanophenyl)sulfonylpropanoate?
The canonical SMILES for ethyl 3-(4-cyanophenyl)sulfonylpropanoate is CCOC(=O)CCS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of ethyl 3-(4-cyanophenyl)sulfonylpropanoate?
The InChIKey is PXABWYLWQWWVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-2-17-12(14)7-8-18(15,16)11-5-3-10(9-13)4-6-11/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 3-(4-cyanophenyl)sulfonylpropanoate?
ethyl 3-(4-cyanophenyl)sulfonylpropanoate has a molecular weight of 267.31 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-cyanophenyl)sulfonylpropanoate is sourced from PubChem (CID 54212663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).