(2,5-dioxopyrrolidin-3-yl) ethanesulfonate

C6H9NO5S — CID 87067948

IUPAC(2,5-dioxopyrrolidin-3-yl) ethanesulfonate
SMILESCCS(=O)(=O)OC1CC(=O)NC1=O
InChIInChI=1S/C6H9NO5S/c1-2-13(10,11)12-4-3-5(8)7-6(4)9/h4H,2-3H2,1H3,(H,7,8,9)
InChIKeyUXHOCNJOSDINNU-UHFFFAOYSA-N
MW207.21 g/mol
LogP-1.23
Rot. Bonds3

About (2,5-dioxopyrrolidin-3-yl) ethanesulfonate

(2,5-dioxopyrrolidin-3-yl) ethanesulfonate (PubChem CID 87067948) has the molecular formula C6H9NO5S and a molecular weight of 207.21 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-3-yl) ethanesulfonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-3-yl) ethanesulfonate
PubChem CID87067948
Molecular FormulaC6H9NO5S
Molecular Weight207.21 g/mol
Exact Mass207.02
IUPAC Name(2,5-dioxopyrrolidin-3-yl) ethanesulfonate
SMILESCCS(=O)(=O)OC1CC(=O)NC1=O
InChIInChI=1S/C6H9NO5S/c1-2-13(10,11)12-4-3-5(8)7-6(4)9/h4H,2-3H2,1H3,(H,7,8,9)
InChIKeyUXHOCNJOSDINNU-UHFFFAOYSA-N
XLogP-1.23
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-3-yl) ethanesulfonate?
The IUPAC name of (2,5-dioxopyrrolidin-3-yl) ethanesulfonate (CID 87067948) is (2,5-dioxopyrrolidin-3-yl) ethanesulfonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-3-yl) ethanesulfonate?
The canonical SMILES for (2,5-dioxopyrrolidin-3-yl) ethanesulfonate is CCS(=O)(=O)OC1CC(=O)NC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-3-yl) ethanesulfonate?
The InChIKey is UXHOCNJOSDINNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO5S/c1-2-13(10,11)12-4-3-5(8)7-6(4)9/h4H,2-3H2,1H3,(H,7,8,9).
What are the key properties of (2,5-dioxopyrrolidin-3-yl) ethanesulfonate?
(2,5-dioxopyrrolidin-3-yl) ethanesulfonate has a molecular weight of 207.21 g/mol, XLogP of -1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-3-yl) ethanesulfonate is sourced from PubChem (CID 87067948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).