(3-benzyl-2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate

C15H19NO5S — CID 14570043

IUPAC(3-benzyl-2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate
SMILESCCCCS(=O)(=O)ON1C(=O)CC(Cc2ccccc2)C1=O
InChIInChI=1S/C15H19NO5S/c1-2-3-9-22(19,20)21-16-14(17)11-13(15(16)18)10-12-7-5-4-6-8-12/h4-8,13H,2-3,9-11H2,1H3
InChIKeyXXDSOIZCVBJTNL-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.67
Rot. Bonds7

About (3-benzyl-2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate

(3-benzyl-2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate (PubChem CID 14570043) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is (3-benzyl-2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate.

Molecular Properties

Compound Name(3-benzyl-2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate
PubChem CID14570043
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name(3-benzyl-2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate
SMILESCCCCS(=O)(=O)ON1C(=O)CC(Cc2ccccc2)C1=O
InChIInChI=1S/C15H19NO5S/c1-2-3-9-22(19,20)21-16-14(17)11-13(15(16)18)10-12-7-5-4-6-8-12/h4-8,13H,2-3,9-11H2,1H3
InChIKeyXXDSOIZCVBJTNL-UHFFFAOYSA-N
XLogP1.67
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Benzyl-N-(methanesulfonyloxy)succinimide
CID 129431
(3-benzyl-2,5-dioxopyrrolidin-1-yl) (E)-2-phenylethenesulfonate
CID 10474368
(3-Benzyl-2,5-dioxopyrrolidin-1-yl) benzenesulfonate
CID 14570035
(3-Benzyl-2,5-dioxopyrrolidin-1-yl) 4-fluorobenzenesulfonate
CID 14570037
(3-Benzyl-2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 14570038
(3-Benzyl-2,5-dioxopyrrolidin-1-yl) phenylmethanesulfonate
CID 14570042
(3-Benzyl-2,5-dioxopyrrolidin-1-yl) propane-2-sulfonate
CID 14570044
(3-Benzyl-2,5-dioxopyrrolidin-1-yl) octane-1-sulfonate
CID 14570045
(3-benzyl-2,5-dioxopyrrolidin-1-yl) N,N-dimethylsulfamate
CID 14570046
(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl) (E)-2-phenylethenesulfonate
CID 14570050
[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate
CID 14570051
[3-(3-methylbutyl)-2,5-dioxopyrrolidin-1-yl] (E)-2-phenylethenesulfonate
CID 14570052

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate?
The IUPAC name of (3-benzyl-2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate (CID 14570043) is (3-benzyl-2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate.
What is the SMILES notation for (3-benzyl-2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate?
The canonical SMILES for (3-benzyl-2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate is CCCCS(=O)(=O)ON1C(=O)CC(Cc2ccccc2)C1=O.
What is the InChIKey of (3-benzyl-2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate?
The InChIKey is XXDSOIZCVBJTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-2-3-9-22(19,20)21-16-14(17)11-13(15(16)18)10-12-7-5-4-6-8-12/h4-8,13H,2-3,9-11H2,1H3.
What are the key properties of (3-benzyl-2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate?
(3-benzyl-2,5-dioxopyrrolidin-1-yl) butane-1-sulfonate has a molecular weight of 325.39 g/mol, XLogP of 1.67, 7 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) butane-1-sulfonate is sourced from PubChem (CID 14570043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).