ethyl 2-propylsulfonylacetate

C7H14O4S — CID 21245347

IUPACethyl 2-propylsulfonylacetate
SMILESCCCS(=O)(=O)CC(=O)OCC
InChIInChI=1S/C7H14O4S/c1-3-5-12(9,10)6-7(8)11-4-2/h3-6H2,1-2H3
InChIKeyXQMPKZOXLKPGAE-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.37
Rot. Bonds5

About ethyl 2-propylsulfonylacetate

ethyl 2-propylsulfonylacetate (PubChem CID 21245347) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is ethyl 2-propylsulfonylacetate.

Molecular Properties

Compound Nameethyl 2-propylsulfonylacetate
PubChem CID21245347
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Nameethyl 2-propylsulfonylacetate
SMILESCCCS(=O)(=O)CC(=O)OCC
InChIInChI=1S/C7H14O4S/c1-3-5-12(9,10)6-7(8)11-4-2/h3-6H2,1-2H3
InChIKeyXQMPKZOXLKPGAE-UHFFFAOYSA-N
XLogP0.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-propylsulfonylacetate?
The IUPAC name of ethyl 2-propylsulfonylacetate (CID 21245347) is ethyl 2-propylsulfonylacetate.
What is the SMILES notation for ethyl 2-propylsulfonylacetate?
The canonical SMILES for ethyl 2-propylsulfonylacetate is CCCS(=O)(=O)CC(=O)OCC.
What is the InChIKey of ethyl 2-propylsulfonylacetate?
The InChIKey is XQMPKZOXLKPGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-3-5-12(9,10)6-7(8)11-4-2/h3-6H2,1-2H3.
What are the key properties of ethyl 2-propylsulfonylacetate?
ethyl 2-propylsulfonylacetate has a molecular weight of 194.25 g/mol, XLogP of 0.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-propylsulfonylacetate is sourced from PubChem (CID 21245347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).