(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl) (E)-2-phenylethenesulfonate

C15H17NO5S — CID 14570050

IUPAC(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl) (E)-2-phenylethenesulfonate
SMILESCC(C)C1CC(=O)N(OS(=O)(=O)/C=C/c2ccccc2)C1=O
InChIInChI=1S/C15H17NO5S/c1-11(2)13-10-14(17)16(15(13)18)21-22(19,20)9-8-12-6-4-3-5-7-12/h3-9,11,13H,10H2,1-2H3/b9-8+
InChIKeyRAOCWDVOGRLRSY-CMDGGOBGSA-N
MW323.37 g/mol
LogP1.95
Rot. Bonds5

About (2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl) (E)-2-phenylethenesulfonate

(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl) (E)-2-phenylethenesulfonate (PubChem CID 14570050) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is (2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl) (E)-2-phenylethenesulfonate.

Molecular Properties

Compound Name(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl) (E)-2-phenylethenesulfonate
PubChem CID14570050
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl) (E)-2-phenylethenesulfonate
SMILESCC(C)C1CC(=O)N(OS(=O)(=O)/C=C/c2ccccc2)C1=O
InChIInChI=1S/C15H17NO5S/c1-11(2)13-10-14(17)16(15(13)18)21-22(19,20)9-8-12-6-4-3-5-7-12/h3-9,11,13H,10H2,1-2H3/b9-8+
InChIKeyRAOCWDVOGRLRSY-CMDGGOBGSA-N
XLogP1.95
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.95
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-dioxo-3-propan-2-ylpyrrolidin-1-yl) (E)-2-phenylethenesulfonate?
The IUPAC name of (2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl) (E)-2-phenylethenesulfonate (CID 14570050) is (2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl) (E)-2-phenylethenesulfonate.
What is the SMILES notation for (2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl) (E)-2-phenylethenesulfonate?
The canonical SMILES for (2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl) (E)-2-phenylethenesulfonate is CC(C)C1CC(=O)N(OS(=O)(=O)/C=C/c2ccccc2)C1=O.
What is the InChIKey of (2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl) (E)-2-phenylethenesulfonate?
The InChIKey is RAOCWDVOGRLRSY-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-11(2)13-10-14(17)16(15(13)18)21-22(19,20)9-8-12-6-4-3-5-7-12/h3-9,11,13H,10H2,1-2H3/b9-8+.
What are the key properties of (2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl) (E)-2-phenylethenesulfonate?
(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl) (E)-2-phenylethenesulfonate has a molecular weight of 323.37 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl) (E)-2-phenylethenesulfonate is sourced from PubChem (CID 14570050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).