3-hydroxy-3-methoxysulfonyloxy-2-methylbutanoic acid

C6H12O7S — CID 174872694

IUPAC3-hydroxy-3-methoxysulfonyloxy-2-methylbutanoic acid
SMILESCOS(=O)(=O)OC(C)(O)C(C)C(=O)O
InChIInChI=1S/C6H12O7S/c1-4(5(7)8)6(2,9)13-14(10,11)12-3/h4,9H,1-3H3,(H,7,8)
InChIKeyOFLILWGKJAIUFQ-UHFFFAOYSA-N
MW228.22 g/mol
LogP-0.68
Rot. Bonds5

About 3-hydroxy-3-methoxysulfonyloxy-2-methylbutanoic acid

3-hydroxy-3-methoxysulfonyloxy-2-methylbutanoic acid (PubChem CID 174872694) has the molecular formula C6H12O7S and a molecular weight of 228.22 g/mol. Its IUPAC name is 3-hydroxy-3-methoxysulfonyloxy-2-methylbutanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methoxysulfonyloxy-2-methylbutanoic acid
PubChem CID174872694
Molecular FormulaC6H12O7S
Molecular Weight228.22 g/mol
Exact Mass228.03
IUPAC Name3-hydroxy-3-methoxysulfonyloxy-2-methylbutanoic acid
SMILESCOS(=O)(=O)OC(C)(O)C(C)C(=O)O
InChIInChI=1S/C6H12O7S/c1-4(5(7)8)6(2,9)13-14(10,11)12-3/h4,9H,1-3H3,(H,7,8)
InChIKeyOFLILWGKJAIUFQ-UHFFFAOYSA-N
XLogP-0.68
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methoxysulfonyloxy-2-methylbutanoic acid?
The IUPAC name of 3-hydroxy-3-methoxysulfonyloxy-2-methylbutanoic acid (CID 174872694) is 3-hydroxy-3-methoxysulfonyloxy-2-methylbutanoic acid.
What is the SMILES notation for 3-hydroxy-3-methoxysulfonyloxy-2-methylbutanoic acid?
The canonical SMILES for 3-hydroxy-3-methoxysulfonyloxy-2-methylbutanoic acid is COS(=O)(=O)OC(C)(O)C(C)C(=O)O.
What is the InChIKey of 3-hydroxy-3-methoxysulfonyloxy-2-methylbutanoic acid?
The InChIKey is OFLILWGKJAIUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O7S/c1-4(5(7)8)6(2,9)13-14(10,11)12-3/h4,9H,1-3H3,(H,7,8).
What are the key properties of 3-hydroxy-3-methoxysulfonyloxy-2-methylbutanoic acid?
3-hydroxy-3-methoxysulfonyloxy-2-methylbutanoic acid has a molecular weight of 228.22 g/mol, XLogP of -0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methoxysulfonyloxy-2-methylbutanoic acid is sourced from PubChem (CID 174872694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).