[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate

C16H19NO5S — CID 14570051

IUPAC[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate
SMILESCC(C)CC1CC(=O)N(OS(=O)(=O)/C=C/c2ccccc2)C1=O
InChIInChI=1S/C16H19NO5S/c1-12(2)10-14-11-15(18)17(16(14)19)22-23(20,21)9-8-13-6-4-3-5-7-13/h3-9,12,14H,10-11H2,1-2H3/b9-8+
InChIKeyVGLWWYDLFOPKIU-CMDGGOBGSA-N
MW337.40 g/mol
LogP2.34
Rot. Bonds6

About [3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate

[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate (PubChem CID 14570051) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is [3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate.

Molecular Properties

Compound Name[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate
PubChem CID14570051
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate
SMILESCC(C)CC1CC(=O)N(OS(=O)(=O)/C=C/c2ccccc2)C1=O
InChIInChI=1S/C16H19NO5S/c1-12(2)10-14-11-15(18)17(16(14)19)22-23(20,21)9-8-13-6-4-3-5-7-13/h3-9,12,14H,10-11H2,1-2H3/b9-8+
InChIKeyVGLWWYDLFOPKIU-CMDGGOBGSA-N
XLogP2.34
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-(2-methylpropyl)-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 [3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate?
The IUPAC name of [3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate (CID 14570051) is [3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate.
What is the SMILES notation for [3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate?
The canonical SMILES for [3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate is CC(C)CC1CC(=O)N(OS(=O)(=O)/C=C/c2ccccc2)C1=O.
What is the InChIKey of [3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate?
The InChIKey is VGLWWYDLFOPKIU-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-12(2)10-14-11-15(18)17(16(14)19)22-23(20,21)9-8-13-6-4-3-5-7-13/h3-9,12,14H,10-11H2,1-2H3/b9-8+.
What are the key properties of [3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate?
[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate has a molecular weight of 337.40 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate is sourced from PubChem (CID 14570051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).