1-hydroxysulfanyl-2,5-dioxopyrrolidine-3-sulfonic acid

C4H5NO6S2 — CID 140998620

IUPAC1-hydroxysulfanyl-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C1CC(S(=O)(=O)O)C(=O)N1SO
InChIInChI=1S/C4H5NO6S2/c6-3-1-2(13(9,10)11)4(7)5(3)12-8/h2,8H,1H2,(H,9,10,11)
InChIKeyUNQWADNQUOHFAS-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.88
Rot. Bonds2

About 1-hydroxysulfanyl-2,5-dioxopyrrolidine-3-sulfonic acid

1-hydroxysulfanyl-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 140998620) has the molecular formula C4H5NO6S2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 1-hydroxysulfanyl-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-hydroxysulfanyl-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID140998620
Molecular FormulaC4H5NO6S2
Molecular Weight227.22 g/mol
Exact Mass226.96
IUPAC Name1-hydroxysulfanyl-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C1CC(S(=O)(=O)O)C(=O)N1SO
InChIInChI=1S/C4H5NO6S2/c6-3-1-2(13(9,10)11)4(7)5(3)12-8/h2,8H,1H2,(H,9,10,11)
InChIKeyUNQWADNQUOHFAS-UHFFFAOYSA-N
XLogP-0.88
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxysulfanyl-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-hydroxysulfanyl-2,5-dioxopyrrolidine-3-sulfonic acid (CID 140998620) is 1-hydroxysulfanyl-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-hydroxysulfanyl-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-hydroxysulfanyl-2,5-dioxopyrrolidine-3-sulfonic acid is O=C1CC(S(=O)(=O)O)C(=O)N1SO.
What is the InChIKey of 1-hydroxysulfanyl-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is UNQWADNQUOHFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO6S2/c6-3-1-2(13(9,10)11)4(7)5(3)12-8/h2,8H,1H2,(H,9,10,11).
What are the key properties of 1-hydroxysulfanyl-2,5-dioxopyrrolidine-3-sulfonic acid?
1-hydroxysulfanyl-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 227.22 g/mol, XLogP of -0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxysulfanyl-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 140998620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).