(2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate

C12H11NO5S — CID 14570054

IUPAC(2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate
SMILESO=C1CCC(=O)N1OS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H11NO5S/c14-11-6-7-12(15)13(11)18-19(16,17)9-8-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2/b9-8+
InChIKeyJPZNTVFJJJPNHJ-CMDGGOBGSA-N
MW281.29 g/mol
LogP1.07
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate

(2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate (PubChem CID 14570054) has the molecular formula C12H11NO5S and a molecular weight of 281.29 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate
PubChem CID14570054
Molecular FormulaC12H11NO5S
Molecular Weight281.29 g/mol
Exact Mass281.04
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate
SMILESO=C1CCC(=O)N1OS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H11NO5S/c14-11-6-7-12(15)13(11)18-19(16,17)9-8-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2/b9-8+
InChIKeyJPZNTVFJJJPNHJ-CMDGGOBGSA-N
XLogP1.07
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate (CID 14570054) is (2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate is O=C1CCC(=O)N1OS(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate?
The InChIKey is JPZNTVFJJJPNHJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H11NO5S/c14-11-6-7-12(15)13(11)18-19(16,17)9-8-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2/b9-8+.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate?
(2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate has a molecular weight of 281.29 g/mol, XLogP of 1.07, 4 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) (E)-2-phenylethenesulfonate is sourced from PubChem (CID 14570054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).