2-ethylsulfonylacetic acid

C4H8O4S — CID 21407722

IUPAC2-ethylsulfonylacetic acid
SMILESCCS(=O)(=O)CC(=O)O
InChIInChI=1S/C4H8O4S/c1-2-9(7,8)3-4(5)6/h2-3H2,1H3,(H,5,6)
InChIKeyXTKCDFOXCDJUGE-UHFFFAOYSA-N
MW152.17 g/mol
LogP-0.49
Rot. Bonds3

About 2-ethylsulfonylacetic acid

2-ethylsulfonylacetic acid (PubChem CID 21407722) has the molecular formula C4H8O4S and a molecular weight of 152.17 g/mol. Its IUPAC name is 2-ethylsulfonylacetic acid.

Molecular Properties

Compound Name2-ethylsulfonylacetic acid
PubChem CID21407722
Molecular FormulaC4H8O4S
Molecular Weight152.17 g/mol
Exact Mass152.01
IUPAC Name2-ethylsulfonylacetic acid
SMILESCCS(=O)(=O)CC(=O)O
InChIInChI=1S/C4H8O4S/c1-2-9(7,8)3-4(5)6/h2-3H2,1H3,(H,5,6)
InChIKeyXTKCDFOXCDJUGE-UHFFFAOYSA-N
XLogP-0.49
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonylacetic acid?
The IUPAC name of 2-ethylsulfonylacetic acid (CID 21407722) is 2-ethylsulfonylacetic acid.
What is the SMILES notation for 2-ethylsulfonylacetic acid?
The canonical SMILES for 2-ethylsulfonylacetic acid is CCS(=O)(=O)CC(=O)O.
What is the InChIKey of 2-ethylsulfonylacetic acid?
The InChIKey is XTKCDFOXCDJUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O4S/c1-2-9(7,8)3-4(5)6/h2-3H2,1H3,(H,5,6).
What are the key properties of 2-ethylsulfonylacetic acid?
2-ethylsulfonylacetic acid has a molecular weight of 152.17 g/mol, XLogP of -0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonylacetic acid is sourced from PubChem (CID 21407722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).