2-acetyloxysulfonylethanesulfonic acid

C4H8O7S2 — CID 174889510

IUPAC2-acetyloxysulfonylethanesulfonic acid
SMILESCC(=O)OS(=O)(=O)CCS(=O)(=O)O
InChIInChI=1S/C4H8O7S2/c1-4(5)11-13(9,10)3-2-12(6,7)8/h2-3H2,1H3,(H,6,7,8)
InChIKeyPYXHLOVJSWVLEU-UHFFFAOYSA-N
MW232.23 g/mol
LogP-1.23
Rot. Bonds4

About 2-acetyloxysulfonylethanesulfonic acid

2-acetyloxysulfonylethanesulfonic acid (PubChem CID 174889510) has the molecular formula C4H8O7S2 and a molecular weight of 232.23 g/mol. Its IUPAC name is 2-acetyloxysulfonylethanesulfonic acid.

Molecular Properties

Compound Name2-acetyloxysulfonylethanesulfonic acid
PubChem CID174889510
Molecular FormulaC4H8O7S2
Molecular Weight232.23 g/mol
Exact Mass231.97
IUPAC Name2-acetyloxysulfonylethanesulfonic acid
SMILESCC(=O)OS(=O)(=O)CCS(=O)(=O)O
InChIInChI=1S/C4H8O7S2/c1-4(5)11-13(9,10)3-2-12(6,7)8/h2-3H2,1H3,(H,6,7,8)
InChIKeyPYXHLOVJSWVLEU-UHFFFAOYSA-N
XLogP-1.23
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-acetyloxysulfonylethanesulfonic 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-acetyloxysulfonylethanesulfonic acid?
The IUPAC name of 2-acetyloxysulfonylethanesulfonic acid (CID 174889510) is 2-acetyloxysulfonylethanesulfonic acid.
What is the SMILES notation for 2-acetyloxysulfonylethanesulfonic acid?
The canonical SMILES for 2-acetyloxysulfonylethanesulfonic acid is CC(=O)OS(=O)(=O)CCS(=O)(=O)O.
What is the InChIKey of 2-acetyloxysulfonylethanesulfonic acid?
The InChIKey is PYXHLOVJSWVLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O7S2/c1-4(5)11-13(9,10)3-2-12(6,7)8/h2-3H2,1H3,(H,6,7,8).
What are the key properties of 2-acetyloxysulfonylethanesulfonic acid?
2-acetyloxysulfonylethanesulfonic acid has a molecular weight of 232.23 g/mol, XLogP of -1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxysulfonylethanesulfonic acid is sourced from PubChem (CID 174889510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).