disodium;1-[2-[2-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-2-oxoacetyl]peroxy-2-oxoacetyl]oxy-2,5-dioxopyrrolidine-3-sulfonate

C12H6N2Na2O18S2 — CID 20695370

IUPACdisodium;1-[2-[2-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-2-oxoacetyl]peroxy-2-oxoacetyl]oxy-2,5-dioxopyrrolidine-3-sulfonate
SMILESO=C(OOC(=O)C(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O)C(=O)ON1C(=O)CC(SOO[O-])C1=O.[Na+].[Na+]
InChIInChI=1S/C12H8N2O18S2.2Na/c15-5-1-3(33-32-31-23)7(17)13(5)27-9(19)11(21)29-30-12(22)10(20)28-14-6(16)2-4(8(14)18)34(24,25)26;;/h3-4,23H,1-2H2,(H,24,25,26);;/q;2*+1/p-2
InChIKeyPGHGLZYGEZUWLV-UHFFFAOYSA-L
MW576.29 g/mol
LogP-11.42
Rot. Bonds6

About disodium;1-[2-[2-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-2-oxoacetyl]peroxy-2-oxoacetyl]oxy-2,5-dioxopyrrolidine-3-sulfonate

disodium;1-[2-[2-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-2-oxoacetyl]peroxy-2-oxoacetyl]oxy-2,5-dioxopyrrolidine-3-sulfonate (PubChem CID 20695370) has the molecular formula C12H6N2Na2O18S2 and a molecular weight of 576.29 g/mol. Its IUPAC name is disodium;1-[2-[2-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-2-oxoacetyl]peroxy-2-oxoacetyl]oxy-2,5-dioxopyrrolidine-3-sulfonate.

Molecular Properties

Compound Namedisodium;1-[2-[2-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-2-oxoacetyl]peroxy-2-oxoacetyl]oxy-2,5-dioxopyrrolidine-3-sulfonate
PubChem CID20695370
Molecular FormulaC12H6N2Na2O18S2
Molecular Weight576.29 g/mol
Exact Mass575.89
IUPAC Namedisodium;1-[2-[2-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-2-oxoacetyl]peroxy-2-oxoacetyl]oxy-2,5-dioxopyrrolidine-3-sulfonate
SMILESO=C(OOC(=O)C(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O)C(=O)ON1C(=O)CC(SOO[O-])C1=O.[Na+].[Na+]
InChIInChI=1S/C12H8N2O18S2.2Na/c15-5-1-3(33-32-31-23)7(17)13(5)27-9(19)11(21)29-30-12(22)10(20)28-14-6(16)2-4(8(14)18)34(24,25)26;;/h3-4,23H,1-2H2,(H,24,25,26);;/q;2*+1/p-2
InChIKeyPGHGLZYGEZUWLV-UHFFFAOYSA-L
XLogP-11.42
TPSA278.68 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.29
LogP ≤ 5-11.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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 disodium;1-[2-[2-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-2-oxoacetyl]peroxy-2-oxoacetyl]oxy-2,5-dioxopyrrolidine-3-sulfonate?
The IUPAC name of disodium;1-[2-[2-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-2-oxoacetyl]peroxy-2-oxoacetyl]oxy-2,5-dioxopyrrolidine-3-sulfonate (CID 20695370) is disodium;1-[2-[2-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-2-oxoacetyl]peroxy-2-oxoacetyl]oxy-2,5-dioxopyrrolidine-3-sulfonate.
What is the SMILES notation for disodium;1-[2-[2-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-2-oxoacetyl]peroxy-2-oxoacetyl]oxy-2,5-dioxopyrrolidine-3-sulfonate?
The canonical SMILES for disodium;1-[2-[2-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-2-oxoacetyl]peroxy-2-oxoacetyl]oxy-2,5-dioxopyrrolidine-3-sulfonate is O=C(OOC(=O)C(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O)C(=O)ON1C(=O)CC(SOO[O-])C1=O.[Na+].[Na+].
What is the InChIKey of disodium;1-[2-[2-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-2-oxoacetyl]peroxy-2-oxoacetyl]oxy-2,5-dioxopyrrolidine-3-sulfonate?
The InChIKey is PGHGLZYGEZUWLV-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8N2O18S2.2Na/c15-5-1-3(33-32-31-23)7(17)13(5)27-9(19)11(21)29-30-12(22)10(20)28-14-6(16)2-4(8(14)18)34(24,25)26;;/h3-4,23H,1-2H2,(H,24,25,26);;/q;2*+1/p-2.
What are the key properties of disodium;1-[2-[2-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-2-oxoacetyl]peroxy-2-oxoacetyl]oxy-2,5-dioxopyrrolidine-3-sulfonate?
disodium;1-[2-[2-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-2-oxoacetyl]peroxy-2-oxoacetyl]oxy-2,5-dioxopyrrolidine-3-sulfonate has a molecular weight of 576.29 g/mol, XLogP of -11.42, 6 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-[2-[2-(3-oxidoperoxysulfanyl-2,5-dioxopyrrolidin-1-yl)oxy-2-oxoacetyl]peroxy-2-oxoacetyl]oxy-2,5-dioxopyrrolidine-3-sulfonate is sourced from PubChem (CID 20695370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).