1,1-dioxothiolane-3-sulfonic acid

C4H8O5S2 — CID 3094470

IUPAC1,1-dioxothiolane-3-sulfonic acid
SMILESO=S1(=O)CCC(S(=O)(=O)O)C1
InChIInChI=1S/C4H8O5S2/c5-10(6)2-1-4(3-10)11(7,8)9/h4H,1-3H2,(H,7,8,9)
InChIKeyQJJODUDDARIVCQ-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.94
Rot. Bonds1

About 1,1-dioxothiolane-3-sulfonic acid

1,1-dioxothiolane-3-sulfonic acid (PubChem CID 3094470) has the molecular formula C4H8O5S2 and a molecular weight of 200.24 g/mol. Its IUPAC name is 1,1-dioxothiolane-3-sulfonic acid.

Molecular Properties

Compound Name1,1-dioxothiolane-3-sulfonic acid
PubChem CID3094470
Molecular FormulaC4H8O5S2
Molecular Weight200.24 g/mol
Exact Mass199.98
IUPAC Name1,1-dioxothiolane-3-sulfonic acid
SMILESO=S1(=O)CCC(S(=O)(=O)O)C1
InChIInChI=1S/C4H8O5S2/c5-10(6)2-1-4(3-10)11(7,8)9/h4H,1-3H2,(H,7,8,9)
InChIKeyQJJODUDDARIVCQ-UHFFFAOYSA-N
XLogP-0.94
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1,1-dioxothiolane-3-sulfonic acid?
The IUPAC name of 1,1-dioxothiolane-3-sulfonic acid (CID 3094470) is 1,1-dioxothiolane-3-sulfonic acid.
What is the SMILES notation for 1,1-dioxothiolane-3-sulfonic acid?
The canonical SMILES for 1,1-dioxothiolane-3-sulfonic acid is O=S1(=O)CCC(S(=O)(=O)O)C1.
What is the InChIKey of 1,1-dioxothiolane-3-sulfonic acid?
The InChIKey is QJJODUDDARIVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O5S2/c5-10(6)2-1-4(3-10)11(7,8)9/h4H,1-3H2,(H,7,8,9).
What are the key properties of 1,1-dioxothiolane-3-sulfonic acid?
1,1-dioxothiolane-3-sulfonic acid has a molecular weight of 200.24 g/mol, XLogP of -0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxothiolane-3-sulfonic acid is sourced from PubChem (CID 3094470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).