4-hydroxy-1,1-dioxothiolane-3-sulfonic acid

C4H8O6S2 — CID 3113022

IUPAC4-hydroxy-1,1-dioxothiolane-3-sulfonic acid
SMILESO=S1(=O)CC(O)C(S(=O)(=O)O)C1
InChIInChI=1S/C4H8O6S2/c5-3-1-11(6,7)2-4(3)12(8,9)10/h3-5H,1-2H2,(H,8,9,10)
InChIKeyARQIGMQNYUNRHF-UHFFFAOYSA-N
MW216.24 g/mol
LogP-1.97
Rot. Bonds1

About 4-hydroxy-1,1-dioxothiolane-3-sulfonic acid

4-hydroxy-1,1-dioxothiolane-3-sulfonic acid (PubChem CID 3113022) has the molecular formula C4H8O6S2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-hydroxy-1,1-dioxothiolane-3-sulfonic acid.

Molecular Properties

Compound Name4-hydroxy-1,1-dioxothiolane-3-sulfonic acid
PubChem CID3113022
Molecular FormulaC4H8O6S2
Molecular Weight216.24 g/mol
Exact Mass215.98
IUPAC Name4-hydroxy-1,1-dioxothiolane-3-sulfonic acid
SMILESO=S1(=O)CC(O)C(S(=O)(=O)O)C1
InChIInChI=1S/C4H8O6S2/c5-3-1-11(6,7)2-4(3)12(8,9)10/h3-5H,1-2H2,(H,8,9,10)
InChIKeyARQIGMQNYUNRHF-UHFFFAOYSA-N
XLogP-1.97
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-1.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1,1-dioxothiolane-3-sulfonic acid?
The IUPAC name of 4-hydroxy-1,1-dioxothiolane-3-sulfonic acid (CID 3113022) is 4-hydroxy-1,1-dioxothiolane-3-sulfonic acid.
What is the SMILES notation for 4-hydroxy-1,1-dioxothiolane-3-sulfonic acid?
The canonical SMILES for 4-hydroxy-1,1-dioxothiolane-3-sulfonic acid is O=S1(=O)CC(O)C(S(=O)(=O)O)C1.
What is the InChIKey of 4-hydroxy-1,1-dioxothiolane-3-sulfonic acid?
The InChIKey is ARQIGMQNYUNRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O6S2/c5-3-1-11(6,7)2-4(3)12(8,9)10/h3-5H,1-2H2,(H,8,9,10).
What are the key properties of 4-hydroxy-1,1-dioxothiolane-3-sulfonic acid?
4-hydroxy-1,1-dioxothiolane-3-sulfonic acid has a molecular weight of 216.24 g/mol, XLogP of -1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1,1-dioxothiolane-3-sulfonic acid is sourced from PubChem (CID 3113022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).