4-methyl-2,5-dioxooxolane-3-sulfonic acid

C5H6O6S — CID 15435156

IUPAC4-methyl-2,5-dioxooxolane-3-sulfonic acid
SMILESCC1C(=O)OC(=O)C1S(=O)(=O)O
InChIInChI=1S/C5H6O6S/c1-2-3(12(8,9)10)5(7)11-4(2)6/h2-3H,1H3,(H,8,9,10)
InChIKeyAYWNJDFDWVMNJR-UHFFFAOYSA-N
MW194.16 g/mol
LogP-1.04
Rot. Bonds1

About 4-methyl-2,5-dioxooxolane-3-sulfonic acid

4-methyl-2,5-dioxooxolane-3-sulfonic acid (PubChem CID 15435156) has the molecular formula C5H6O6S and a molecular weight of 194.16 g/mol. Its IUPAC name is 4-methyl-2,5-dioxooxolane-3-sulfonic acid.

Molecular Properties

Compound Name4-methyl-2,5-dioxooxolane-3-sulfonic acid
PubChem CID15435156
Molecular FormulaC5H6O6S
Molecular Weight194.16 g/mol
Exact Mass193.99
IUPAC Name4-methyl-2,5-dioxooxolane-3-sulfonic acid
SMILESCC1C(=O)OC(=O)C1S(=O)(=O)O
InChIInChI=1S/C5H6O6S/c1-2-3(12(8,9)10)5(7)11-4(2)6/h2-3H,1H3,(H,8,9,10)
InChIKeyAYWNJDFDWVMNJR-UHFFFAOYSA-N
XLogP-1.04
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,5-dioxooxolane-3-sulfonic acid?
The IUPAC name of 4-methyl-2,5-dioxooxolane-3-sulfonic acid (CID 15435156) is 4-methyl-2,5-dioxooxolane-3-sulfonic acid.
What is the SMILES notation for 4-methyl-2,5-dioxooxolane-3-sulfonic acid?
The canonical SMILES for 4-methyl-2,5-dioxooxolane-3-sulfonic acid is CC1C(=O)OC(=O)C1S(=O)(=O)O.
What is the InChIKey of 4-methyl-2,5-dioxooxolane-3-sulfonic acid?
The InChIKey is AYWNJDFDWVMNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O6S/c1-2-3(12(8,9)10)5(7)11-4(2)6/h2-3H,1H3,(H,8,9,10).
What are the key properties of 4-methyl-2,5-dioxooxolane-3-sulfonic acid?
4-methyl-2,5-dioxooxolane-3-sulfonic acid has a molecular weight of 194.16 g/mol, XLogP of -1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,5-dioxooxolane-3-sulfonic acid is sourced from PubChem (CID 15435156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).