(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-sulfamoylbenzoate

C11H11N2O7S+ — CID 87209138

IUPAC(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(C(=O)O[N+]2(O)C(=O)CCC2=O)cc1
InChIInChI=1S/C11H11N2O7S/c12-21(18,19)8-3-1-7(2-4-8)11(16)20-13(17)9(14)5-6-10(13)15/h1-4,17H,5-6H2,(H2,12,18,19)/q+1
InChIKeyCMBXINHLPCOFDE-UHFFFAOYSA-N
MW315.28 g/mol
LogP-0.54
Rot. Bonds3

About (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-sulfamoylbenzoate

(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-sulfamoylbenzoate (PubChem CID 87209138) has the molecular formula C11H11N2O7S+ and a molecular weight of 315.28 g/mol. Its IUPAC name is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-sulfamoylbenzoate.

Molecular Properties

Compound Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-sulfamoylbenzoate
PubChem CID87209138
Molecular FormulaC11H11N2O7S+
Molecular Weight315.28 g/mol
Exact Mass315.03
IUPAC Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(C(=O)O[N+]2(O)C(=O)CCC2=O)cc1
InChIInChI=1S/C11H11N2O7S/c12-21(18,19)8-3-1-7(2-4-8)11(16)20-13(17)9(14)5-6-10(13)15/h1-4,17H,5-6H2,(H2,12,18,19)/q+1
InChIKeyCMBXINHLPCOFDE-UHFFFAOYSA-N
XLogP-0.54
TPSA140.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-sulfamoylbenzoate?
The IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-sulfamoylbenzoate (CID 87209138) is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-sulfamoylbenzoate.
What is the SMILES notation for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-sulfamoylbenzoate?
The canonical SMILES for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-sulfamoylbenzoate is NS(=O)(=O)c1ccc(C(=O)O[N+]2(O)C(=O)CCC2=O)cc1.
What is the InChIKey of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-sulfamoylbenzoate?
The InChIKey is CMBXINHLPCOFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N2O7S/c12-21(18,19)8-3-1-7(2-4-8)11(16)20-13(17)9(14)5-6-10(13)15/h1-4,17H,5-6H2,(H2,12,18,19)/q+1.
What are the key properties of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-sulfamoylbenzoate?
(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-sulfamoylbenzoate has a molecular weight of 315.28 g/mol, XLogP of -0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-sulfamoylbenzoate is sourced from PubChem (CID 87209138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).