1,3,2-dioxathiolane-4,5-dicarboxylic acid

C4H4O6S — CID 156578532

IUPAC1,3,2-dioxathiolane-4,5-dicarboxylic acid
SMILESO=C(O)C1OSOC1C(=O)O
InChIInChI=1S/C4H4O6S/c5-3(6)1-2(4(7)8)10-11-9-1/h1-2H,(H,5,6)(H,7,8)
InChIKeyURIJPVWCEHUDOD-UHFFFAOYSA-N
MW180.14 g/mol
LogP-0.50
Rot. Bonds2

About 1,3,2-dioxathiolane-4,5-dicarboxylic acid

1,3,2-dioxathiolane-4,5-dicarboxylic acid (PubChem CID 156578532) has the molecular formula C4H4O6S and a molecular weight of 180.14 g/mol. Its IUPAC name is 1,3,2-dioxathiolane-4,5-dicarboxylic acid.

Molecular Properties

Compound Name1,3,2-dioxathiolane-4,5-dicarboxylic acid
PubChem CID156578532
Molecular FormulaC4H4O6S
Molecular Weight180.14 g/mol
Exact Mass179.97
IUPAC Name1,3,2-dioxathiolane-4,5-dicarboxylic acid
SMILESO=C(O)C1OSOC1C(=O)O
InChIInChI=1S/C4H4O6S/c5-3(6)1-2(4(7)8)10-11-9-1/h1-2H,(H,5,6)(H,7,8)
InChIKeyURIJPVWCEHUDOD-UHFFFAOYSA-N
XLogP-0.50
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,2-dioxathiolane-4,5-dicarboxylic acid?
The IUPAC name of 1,3,2-dioxathiolane-4,5-dicarboxylic acid (CID 156578532) is 1,3,2-dioxathiolane-4,5-dicarboxylic acid.
What is the SMILES notation for 1,3,2-dioxathiolane-4,5-dicarboxylic acid?
The canonical SMILES for 1,3,2-dioxathiolane-4,5-dicarboxylic acid is O=C(O)C1OSOC1C(=O)O.
What is the InChIKey of 1,3,2-dioxathiolane-4,5-dicarboxylic acid?
The InChIKey is URIJPVWCEHUDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O6S/c5-3(6)1-2(4(7)8)10-11-9-1/h1-2H,(H,5,6)(H,7,8).
What are the key properties of 1,3,2-dioxathiolane-4,5-dicarboxylic acid?
1,3,2-dioxathiolane-4,5-dicarboxylic acid has a molecular weight of 180.14 g/mol, XLogP of -0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,2-dioxathiolane-4,5-dicarboxylic acid is sourced from PubChem (CID 156578532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).