sodium 1-hydroxy-2,5-dioxopyrrolidine-3-sulfonate

C4H4NNaO6S — CID 3520574

IUPACsodium 1-hydroxy-2,5-dioxopyrrolidine-3-sulfonate
SMILESO=C1CC(S(=O)(=O)[O-])C(=O)N1O.[Na+]
InChIInChI=1S/C4H5NO6S.Na/c6-3-1-2(12(9,10)11)4(7)5(3)8;/h2,8H,1H2,(H,9,10,11);/q;+1/p-1
InChIKeyRPENMORRBUTCPR-UHFFFAOYSA-M
MW217.13 g/mol
LogP-4.95
Rot. Bonds1

About sodium 1-hydroxy-2,5-dioxopyrrolidine-3-sulfonate

sodium 1-hydroxy-2,5-dioxopyrrolidine-3-sulfonate (PubChem CID 3520574) has the molecular formula C4H4NNaO6S and a molecular weight of 217.13 g/mol. Its IUPAC name is sodium 1-hydroxy-2,5-dioxopyrrolidine-3-sulfonate.

Molecular Properties

Compound Namesodium 1-hydroxy-2,5-dioxopyrrolidine-3-sulfonate
PubChem CID3520574
Molecular FormulaC4H4NNaO6S
Molecular Weight217.13 g/mol
Exact Mass216.97
IUPAC Namesodium 1-hydroxy-2,5-dioxopyrrolidine-3-sulfonate
SMILESO=C1CC(S(=O)(=O)[O-])C(=O)N1O.[Na+]
InChIInChI=1S/C4H5NO6S.Na/c6-3-1-2(12(9,10)11)4(7)5(3)8;/h2,8H,1H2,(H,9,10,11);/q;+1/p-1
InChIKeyRPENMORRBUTCPR-UHFFFAOYSA-M
XLogP-4.95
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.13
LogP ≤ 5-4.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1-hydroxy-2,5-dioxopyrrolidine-3-sulfonate?
The IUPAC name of sodium 1-hydroxy-2,5-dioxopyrrolidine-3-sulfonate (CID 3520574) is sodium 1-hydroxy-2,5-dioxopyrrolidine-3-sulfonate.
What is the SMILES notation for sodium 1-hydroxy-2,5-dioxopyrrolidine-3-sulfonate?
The canonical SMILES for sodium 1-hydroxy-2,5-dioxopyrrolidine-3-sulfonate is O=C1CC(S(=O)(=O)[O-])C(=O)N1O.[Na+].
What is the InChIKey of sodium 1-hydroxy-2,5-dioxopyrrolidine-3-sulfonate?
The InChIKey is RPENMORRBUTCPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H5NO6S.Na/c6-3-1-2(12(9,10)11)4(7)5(3)8;/h2,8H,1H2,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 1-hydroxy-2,5-dioxopyrrolidine-3-sulfonate?
sodium 1-hydroxy-2,5-dioxopyrrolidine-3-sulfonate has a molecular weight of 217.13 g/mol, XLogP of -4.95, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxy-2,5-dioxopyrrolidine-3-sulfonate is sourced from PubChem (CID 3520574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).