4-hydroxy-2-(methylsulfonylmethyl)butanoic acid

C6H12O5S — CID 117236986

IUPAC4-hydroxy-2-(methylsulfonylmethyl)butanoic acid
SMILESCS(=O)(=O)CC(CCO)C(=O)O
InChIInChI=1S/C6H12O5S/c1-12(10,11)4-5(2-3-7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
InChIKeyONSWPTSBYSXCTF-UHFFFAOYSA-N
MW196.22 g/mol
LogP-0.89
Rot. Bonds5

About 4-hydroxy-2-(methylsulfonylmethyl)butanoic acid

4-hydroxy-2-(methylsulfonylmethyl)butanoic acid (PubChem CID 117236986) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is 4-hydroxy-2-(methylsulfonylmethyl)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-(methylsulfonylmethyl)butanoic acid
PubChem CID117236986
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name4-hydroxy-2-(methylsulfonylmethyl)butanoic acid
SMILESCS(=O)(=O)CC(CCO)C(=O)O
InChIInChI=1S/C6H12O5S/c1-12(10,11)4-5(2-3-7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
InChIKeyONSWPTSBYSXCTF-UHFFFAOYSA-N
XLogP-0.89
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(methylsulfonylmethyl)butanoic acid?
The IUPAC name of 4-hydroxy-2-(methylsulfonylmethyl)butanoic acid (CID 117236986) is 4-hydroxy-2-(methylsulfonylmethyl)butanoic acid.
What is the SMILES notation for 4-hydroxy-2-(methylsulfonylmethyl)butanoic acid?
The canonical SMILES for 4-hydroxy-2-(methylsulfonylmethyl)butanoic acid is CS(=O)(=O)CC(CCO)C(=O)O.
What is the InChIKey of 4-hydroxy-2-(methylsulfonylmethyl)butanoic acid?
The InChIKey is ONSWPTSBYSXCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S/c1-12(10,11)4-5(2-3-7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9).
What are the key properties of 4-hydroxy-2-(methylsulfonylmethyl)butanoic acid?
4-hydroxy-2-(methylsulfonylmethyl)butanoic acid has a molecular weight of 196.22 g/mol, XLogP of -0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(methylsulfonylmethyl)butanoic acid is sourced from PubChem (CID 117236986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).