3-hydroxy-2-methylsulfonylbutanoic acid

C5H10O5S — CID 87966761

IUPAC3-hydroxy-2-methylsulfonylbutanoic acid
SMILESCC(O)C(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C5H10O5S/c1-3(6)4(5(7)8)11(2,9)10/h3-4,6H,1-2H3,(H,7,8)
InChIKeyHCTMSFUHUNKWBJ-UHFFFAOYSA-N
MW182.20 g/mol
LogP-1.13
Rot. Bonds3

About 3-hydroxy-2-methylsulfonylbutanoic acid

3-hydroxy-2-methylsulfonylbutanoic acid (PubChem CID 87966761) has the molecular formula C5H10O5S and a molecular weight of 182.20 g/mol. Its IUPAC name is 3-hydroxy-2-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-methylsulfonylbutanoic acid
PubChem CID87966761
Molecular FormulaC5H10O5S
Molecular Weight182.20 g/mol
Exact Mass182.02
IUPAC Name3-hydroxy-2-methylsulfonylbutanoic acid
SMILESCC(O)C(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C5H10O5S/c1-3(6)4(5(7)8)11(2,9)10/h3-4,6H,1-2H3,(H,7,8)
InChIKeyHCTMSFUHUNKWBJ-UHFFFAOYSA-N
XLogP-1.13
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methylsulfonylbutanoic acid?
The IUPAC name of 3-hydroxy-2-methylsulfonylbutanoic acid (CID 87966761) is 3-hydroxy-2-methylsulfonylbutanoic acid.
What is the SMILES notation for 3-hydroxy-2-methylsulfonylbutanoic acid?
The canonical SMILES for 3-hydroxy-2-methylsulfonylbutanoic acid is CC(O)C(C(=O)O)S(C)(=O)=O.
What is the InChIKey of 3-hydroxy-2-methylsulfonylbutanoic acid?
The InChIKey is HCTMSFUHUNKWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O5S/c1-3(6)4(5(7)8)11(2,9)10/h3-4,6H,1-2H3,(H,7,8).
What are the key properties of 3-hydroxy-2-methylsulfonylbutanoic acid?
3-hydroxy-2-methylsulfonylbutanoic acid has a molecular weight of 182.20 g/mol, XLogP of -1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methylsulfonylbutanoic acid is sourced from PubChem (CID 87966761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).