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

C19H17NO5S — CID 10474368

IUPAC(3-benzyl-2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate
SMILESO=C1CC(Cc2ccccc2)C(=O)N1OS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H17NO5S/c21-18-14-17(13-16-9-5-2-6-10-16)19(22)20(18)25-26(23,24)12-11-15-7-3-1-4-8-15/h1-12,17H,13-14H2/b12-11+
InChIKeyXDBNABKBCWWGAR-VAWYXSNFSA-N
MW371.41 g/mol
LogP2.54
Rot. Bonds6

About (3-benzyl-2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate

(3-benzyl-2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate (PubChem CID 10474368) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is (3-benzyl-2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate.

Molecular Properties

Compound Name(3-benzyl-2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate
PubChem CID10474368
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Name(3-benzyl-2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate
SMILESO=C1CC(Cc2ccccc2)C(=O)N1OS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H17NO5S/c21-18-14-17(13-16-9-5-2-6-10-16)19(22)20(18)25-26(23,24)12-11-15-7-3-1-4-8-15/h1-12,17H,13-14H2/b12-11+
InChIKeyXDBNABKBCWWGAR-VAWYXSNFSA-N
XLogP2.54
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.54
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 (3-benzyl-2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate?
The IUPAC name of (3-benzyl-2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate (CID 10474368) is (3-benzyl-2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate.
What is the SMILES notation for (3-benzyl-2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate?
The canonical SMILES for (3-benzyl-2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate is O=C1CC(Cc2ccccc2)C(=O)N1OS(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of (3-benzyl-2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate?
The InChIKey is XDBNABKBCWWGAR-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H17NO5S/c21-18-14-17(13-16-9-5-2-6-10-16)19(22)20(18)25-26(23,24)12-11-15-7-3-1-4-8-15/h1-12,17H,13-14H2/b12-11+.
What are the key properties of (3-benzyl-2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate?
(3-benzyl-2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate has a molecular weight of 371.41 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate is sourced from PubChem (CID 10474368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).