ethyl 2-sulfonylacetate

C4H6O4S — CID 54560673

IUPACethyl 2-sulfonylacetate
SMILESCCOC(=O)C=S(=O)=O
InChIInChI=1S/C4H6O4S/c1-2-8-4(5)3-9(6)7/h3H,2H2,1H3
InChIKeyZQHXCTLYCWWBDB-UHFFFAOYSA-N
MW150.16 g/mol
LogP-0.77
Rot. Bonds2

About ethyl 2-sulfonylacetate

ethyl 2-sulfonylacetate (PubChem CID 54560673) has the molecular formula C4H6O4S and a molecular weight of 150.16 g/mol. Its IUPAC name is ethyl 2-sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-sulfonylacetate
PubChem CID54560673
Molecular FormulaC4H6O4S
Molecular Weight150.16 g/mol
Exact Mass150.00
IUPAC Nameethyl 2-sulfonylacetate
SMILESCCOC(=O)C=S(=O)=O
InChIInChI=1S/C4H6O4S/c1-2-8-4(5)3-9(6)7/h3H,2H2,1H3
InChIKeyZQHXCTLYCWWBDB-UHFFFAOYSA-N
XLogP-0.77
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.16
LogP ≤ 5-0.77
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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Related Compounds

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diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethanol;ethyl 2-oxoacetate
CID 160797373
ethyl prop-2-enoate;hydrochloride
CID 87359594
ethyl prop-2-enoate;hydroiodide
CID 159738872
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CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783

Frequently Asked Questions

What is the IUPAC name of ethyl 2-sulfonylacetate?
The IUPAC name of ethyl 2-sulfonylacetate (CID 54560673) is ethyl 2-sulfonylacetate.
What is the SMILES notation for ethyl 2-sulfonylacetate?
The canonical SMILES for ethyl 2-sulfonylacetate is CCOC(=O)C=S(=O)=O.
What is the InChIKey of ethyl 2-sulfonylacetate?
The InChIKey is ZQHXCTLYCWWBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4S/c1-2-8-4(5)3-9(6)7/h3H,2H2,1H3.
What are the key properties of ethyl 2-sulfonylacetate?
ethyl 2-sulfonylacetate has a molecular weight of 150.16 g/mol, XLogP of -0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-sulfonylacetate is sourced from PubChem (CID 54560673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).