ethyl 3-sulfonylpropanoate

C5H8O4S — CID 141316653

IUPACethyl 3-sulfonylpropanoate
SMILESCCOC(=O)CC=S(=O)=O
InChIInChI=1S/C5H8O4S/c1-2-9-5(6)3-4-10(7)8/h4H,2-3H2,1H3
InChIKeyXCTNMHFYKHMSCH-UHFFFAOYSA-N
MW164.18 g/mol
LogP-0.38
Rot. Bonds3

About ethyl 3-sulfonylpropanoate

ethyl 3-sulfonylpropanoate (PubChem CID 141316653) has the molecular formula C5H8O4S and a molecular weight of 164.18 g/mol. Its IUPAC name is ethyl 3-sulfonylpropanoate.

Molecular Properties

Compound Nameethyl 3-sulfonylpropanoate
PubChem CID141316653
Molecular FormulaC5H8O4S
Molecular Weight164.18 g/mol
Exact Mass164.01
IUPAC Nameethyl 3-sulfonylpropanoate
SMILESCCOC(=O)CC=S(=O)=O
InChIInChI=1S/C5H8O4S/c1-2-9-5(6)3-4-10(7)8/h4H,2-3H2,1H3
InChIKeyXCTNMHFYKHMSCH-UHFFFAOYSA-N
XLogP-0.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-sulfonylpropanoate?
The IUPAC name of ethyl 3-sulfonylpropanoate (CID 141316653) is ethyl 3-sulfonylpropanoate.
What is the SMILES notation for ethyl 3-sulfonylpropanoate?
The canonical SMILES for ethyl 3-sulfonylpropanoate is CCOC(=O)CC=S(=O)=O.
What is the InChIKey of ethyl 3-sulfonylpropanoate?
The InChIKey is XCTNMHFYKHMSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4S/c1-2-9-5(6)3-4-10(7)8/h4H,2-3H2,1H3.
What are the key properties of ethyl 3-sulfonylpropanoate?
ethyl 3-sulfonylpropanoate has a molecular weight of 164.18 g/mol, XLogP of -0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-sulfonylpropanoate is sourced from PubChem (CID 141316653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).