2-methylsulfonylacetic acid

C3H6O4S — CID 3732841

IUPAC2-methylsulfonylacetic acid
SMILESCS(=O)(=O)CC(=O)O
InChIInChI=1S/C3H6O4S/c1-8(6,7)2-3(4)5/h2H2,1H3,(H,4,5)
InChIKeyNYEHUAQIJXERLP-UHFFFAOYSA-N
MW138.14 g/mol
LogP-0.88
Rot. Bonds2

About 2-methylsulfonylacetic acid

2-methylsulfonylacetic acid (PubChem CID 3732841) has the molecular formula C3H6O4S and a molecular weight of 138.14 g/mol. Its IUPAC name is 2-methylsulfonylacetic acid.

Molecular Properties

Compound Name2-methylsulfonylacetic acid
PubChem CID3732841
Molecular FormulaC3H6O4S
Molecular Weight138.14 g/mol
Exact Mass138.00
IUPAC Name2-methylsulfonylacetic acid
SMILESCS(=O)(=O)CC(=O)O
InChIInChI=1S/C3H6O4S/c1-8(6,7)2-3(4)5/h2H2,1H3,(H,4,5)
InChIKeyNYEHUAQIJXERLP-UHFFFAOYSA-N
XLogP-0.88
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.14
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylacetic acid?
The IUPAC name of 2-methylsulfonylacetic acid (CID 3732841) is 2-methylsulfonylacetic acid.
What is the SMILES notation for 2-methylsulfonylacetic acid?
The canonical SMILES for 2-methylsulfonylacetic acid is CS(=O)(=O)CC(=O)O.
What is the InChIKey of 2-methylsulfonylacetic acid?
The InChIKey is NYEHUAQIJXERLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O4S/c1-8(6,7)2-3(4)5/h2H2,1H3,(H,4,5).
What are the key properties of 2-methylsulfonylacetic acid?
2-methylsulfonylacetic acid has a molecular weight of 138.14 g/mol, XLogP of -0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylacetic acid is sourced from PubChem (CID 3732841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).