2-oxalosulfonyl-2-oxoacetic acid

C4H2O8S — CID 87430874

IUPAC2-oxalosulfonyl-2-oxoacetic acid
SMILESO=C(O)C(=O)S(=O)(=O)C(=O)C(=O)O
InChIInChI=1S/C4H2O8S/c5-1(6)3(9)13(11,12)4(10)2(7)8/h(H,5,6)(H,7,8)
InChIKeyWESWJXIGFDWJJO-UHFFFAOYSA-N
MW210.12 g/mol
LogP-2.38
Rot. Bonds

About 2-oxalosulfonyl-2-oxoacetic acid

2-oxalosulfonyl-2-oxoacetic acid (PubChem CID 87430874) has the molecular formula C4H2O8S and a molecular weight of 210.12 g/mol. Its IUPAC name is 2-oxalosulfonyl-2-oxoacetic acid.

Molecular Properties

Compound Name2-oxalosulfonyl-2-oxoacetic acid
PubChem CID87430874
Molecular FormulaC4H2O8S
Molecular Weight210.12 g/mol
Exact Mass209.95
IUPAC Name2-oxalosulfonyl-2-oxoacetic acid
SMILESO=C(O)C(=O)S(=O)(=O)C(=O)C(=O)O
InChIInChI=1S/C4H2O8S/c5-1(6)3(9)13(11,12)4(10)2(7)8/h(H,5,6)(H,7,8)
InChIKeyWESWJXIGFDWJJO-UHFFFAOYSA-N
XLogP-2.38
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.12
LogP ≤ 5-2.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-oxalosulfonyl-2-oxoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-oxalosulfonyl-2-oxoacetic acid?
The IUPAC name of 2-oxalosulfonyl-2-oxoacetic acid (CID 87430874) is 2-oxalosulfonyl-2-oxoacetic acid.
What is the SMILES notation for 2-oxalosulfonyl-2-oxoacetic acid?
The canonical SMILES for 2-oxalosulfonyl-2-oxoacetic acid is O=C(O)C(=O)S(=O)(=O)C(=O)C(=O)O.
What is the InChIKey of 2-oxalosulfonyl-2-oxoacetic acid?
The InChIKey is WESWJXIGFDWJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2O8S/c5-1(6)3(9)13(11,12)4(10)2(7)8/h(H,5,6)(H,7,8).
What are the key properties of 2-oxalosulfonyl-2-oxoacetic acid?
2-oxalosulfonyl-2-oxoacetic acid has a molecular weight of 210.12 g/mol, XLogP of -2.38, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxalosulfonyl-2-oxoacetic acid is sourced from PubChem (CID 87430874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).