(2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate

C8H13NO5S — CID 15404532

IUPAC(2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate
SMILESCCCCS(=O)(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C8H13NO5S/c1-2-3-6-15(12,13)14-9-7(10)4-5-8(9)11/h2-6H2,1H3
InChIKeyRQLFLGOKTJUGTK-UHFFFAOYSA-N
MW235.26 g/mol
LogP0.20
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate

(2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate (PubChem CID 15404532) has the molecular formula C8H13NO5S and a molecular weight of 235.26 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate
PubChem CID15404532
Molecular FormulaC8H13NO5S
Molecular Weight235.26 g/mol
Exact Mass235.05
IUPAC Name(2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate
SMILESCCCCS(=O)(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C8H13NO5S/c1-2-3-6-15(12,13)14-9-7(10)4-5-8(9)11/h2-6H2,1H3
InChIKeyRQLFLGOKTJUGTK-UHFFFAOYSA-N
XLogP0.20
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate (CID 15404532) is (2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate is CCCCS(=O)(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate?
The InChIKey is RQLFLGOKTJUGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5S/c1-2-3-6-15(12,13)14-9-7(10)4-5-8(9)11/h2-6H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate?
(2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate has a molecular weight of 235.26 g/mol, XLogP of 0.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate is sourced from PubChem (CID 15404532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).