2,3-dihydroxy-3-methyl-2-(methylsulfonylmethyl)butanoic acid

C7H14O6S — CID 18712752

IUPAC2,3-dihydroxy-3-methyl-2-(methylsulfonylmethyl)butanoic acid
SMILESCC(C)(O)C(O)(CS(C)(=O)=O)C(=O)O
InChIInChI=1S/C7H14O6S/c1-6(2,10)7(11,5(8)9)4-14(3,12)13/h10-11H,4H2,1-3H3,(H,8,9)
InChIKeyVNDRUDYSFCFDFJ-UHFFFAOYSA-N
MW226.25 g/mol
LogP-1.38
Rot. Bonds4

About 2,3-dihydroxy-3-methyl-2-(methylsulfonylmethyl)butanoic acid

2,3-dihydroxy-3-methyl-2-(methylsulfonylmethyl)butanoic acid (PubChem CID 18712752) has the molecular formula C7H14O6S and a molecular weight of 226.25 g/mol. Its IUPAC name is 2,3-dihydroxy-3-methyl-2-(methylsulfonylmethyl)butanoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-3-methyl-2-(methylsulfonylmethyl)butanoic acid
PubChem CID18712752
Molecular FormulaC7H14O6S
Molecular Weight226.25 g/mol
Exact Mass226.05
IUPAC Name2,3-dihydroxy-3-methyl-2-(methylsulfonylmethyl)butanoic acid
SMILESCC(C)(O)C(O)(CS(C)(=O)=O)C(=O)O
InChIInChI=1S/C7H14O6S/c1-6(2,10)7(11,5(8)9)4-14(3,12)13/h10-11H,4H2,1-3H3,(H,8,9)
InChIKeyVNDRUDYSFCFDFJ-UHFFFAOYSA-N
XLogP-1.38
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-methyl-2-(methylsulfonylmethyl)butanoic acid?
The IUPAC name of 2,3-dihydroxy-3-methyl-2-(methylsulfonylmethyl)butanoic acid (CID 18712752) is 2,3-dihydroxy-3-methyl-2-(methylsulfonylmethyl)butanoic acid.
What is the SMILES notation for 2,3-dihydroxy-3-methyl-2-(methylsulfonylmethyl)butanoic acid?
The canonical SMILES for 2,3-dihydroxy-3-methyl-2-(methylsulfonylmethyl)butanoic acid is CC(C)(O)C(O)(CS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2,3-dihydroxy-3-methyl-2-(methylsulfonylmethyl)butanoic acid?
The InChIKey is VNDRUDYSFCFDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O6S/c1-6(2,10)7(11,5(8)9)4-14(3,12)13/h10-11H,4H2,1-3H3,(H,8,9).
What are the key properties of 2,3-dihydroxy-3-methyl-2-(methylsulfonylmethyl)butanoic acid?
2,3-dihydroxy-3-methyl-2-(methylsulfonylmethyl)butanoic acid has a molecular weight of 226.25 g/mol, XLogP of -1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-methyl-2-(methylsulfonylmethyl)butanoic acid is sourced from PubChem (CID 18712752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).