(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 2-methylsulfonylacetate

C7H10NO7S+ — CID 54207204

IUPAC(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 2-methylsulfonylacetate
SMILESCS(=O)(=O)CC(=O)O[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C7H10NO7S/c1-16(13,14)4-7(11)15-8(12)5(9)2-3-6(8)10/h12H,2-4H2,1H3/q+1
InChIKeyYFQKWVWFZVJJMR-UHFFFAOYSA-N
MW252.22 g/mol
LogP-1.46
Rot. Bonds3

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

(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 2-methylsulfonylacetate (PubChem CID 54207204) has the molecular formula C7H10NO7S+ and a molecular weight of 252.22 g/mol. Its IUPAC name is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 2-methylsulfonylacetate.

Molecular Properties

Compound Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 2-methylsulfonylacetate
PubChem CID54207204
Molecular FormulaC7H10NO7S+
Molecular Weight252.22 g/mol
Exact Mass252.02
IUPAC Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 2-methylsulfonylacetate
SMILESCS(=O)(=O)CC(=O)O[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C7H10NO7S/c1-16(13,14)4-7(11)15-8(12)5(9)2-3-6(8)10/h12H,2-4H2,1H3/q+1
InChIKeyYFQKWVWFZVJJMR-UHFFFAOYSA-N
XLogP-1.46
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 5-1.46
H-Bond Donors ≤ 51
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) 2-methylsulfonylacetate?
The IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 2-methylsulfonylacetate (CID 54207204) is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 2-methylsulfonylacetate.
What is the SMILES notation for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 2-methylsulfonylacetate?
The canonical SMILES for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 2-methylsulfonylacetate is CS(=O)(=O)CC(=O)O[N+]1(O)C(=O)CCC1=O.
What is the InChIKey of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 2-methylsulfonylacetate?
The InChIKey is YFQKWVWFZVJJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10NO7S/c1-16(13,14)4-7(11)15-8(12)5(9)2-3-6(8)10/h12H,2-4H2,1H3/q+1.
What are the key properties of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 2-methylsulfonylacetate?
(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 2-methylsulfonylacetate has a molecular weight of 252.22 g/mol, XLogP of -1.46, 3 rotatable bonds, 1 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) 2-methylsulfonylacetate is sourced from PubChem (CID 54207204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).