(3-benzyl-2,5-dioxopyrrolidin-1-yl) benzenesulfonate

C17H15NO5S — CID 14570035

IUPAC(3-benzyl-2,5-dioxopyrrolidin-1-yl) benzenesulfonate
SMILESO=C1CC(Cc2ccccc2)C(=O)N1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H15NO5S/c19-16-12-14(11-13-7-3-1-4-8-13)17(20)18(16)23-24(21,22)15-9-5-2-6-10-15/h1-10,14H,11-12H2
InChIKeyWABWHHCNJGANMY-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.92
Rot. Bonds5

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

(3-benzyl-2,5-dioxopyrrolidin-1-yl) benzenesulfonate (PubChem CID 14570035) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is (3-benzyl-2,5-dioxopyrrolidin-1-yl) benzenesulfonate.

Molecular Properties

Compound Name(3-benzyl-2,5-dioxopyrrolidin-1-yl) benzenesulfonate
PubChem CID14570035
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Name(3-benzyl-2,5-dioxopyrrolidin-1-yl) benzenesulfonate
SMILESO=C1CC(Cc2ccccc2)C(=O)N1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H15NO5S/c19-16-12-14(11-13-7-3-1-4-8-13)17(20)18(16)23-24(21,22)15-9-5-2-6-10-15/h1-10,14H,11-12H2
InChIKeyWABWHHCNJGANMY-UHFFFAOYSA-N
XLogP1.92
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.92
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

4-Phenyl-1-(phenylsulfonyl)pyrrolidin-2-one
CID 3930754
1-(4-Phenylphenyl)sulfonylpyrrolidine-2,5-dione
CID 164617594
(2,5-Dioxopyrrolidin-1-yl) 4-phenylbenzenesulfonate
CID 21715540
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) 4-bromobenzenesulfonate
CID 14570036
(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) 3-(trifluoromethyl)benzenesulfonate
CID 14570039
(3-Benzyl-2,5-dioxopyrrolidin-1-yl) naphthalene-1-sulfonate
CID 14570040
(3-Benzyl-2,5-dioxopyrrolidin-1-yl) naphthalene-2-sulfonate
CID 14570041
(3-Benzyl-2,5-dioxopyrrolidin-1-yl) phenylmethanesulfonate
CID 14570042

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-2,5-dioxopyrrolidin-1-yl) benzenesulfonate?
The IUPAC name of (3-benzyl-2,5-dioxopyrrolidin-1-yl) benzenesulfonate (CID 14570035) is (3-benzyl-2,5-dioxopyrrolidin-1-yl) benzenesulfonate.
What is the SMILES notation for (3-benzyl-2,5-dioxopyrrolidin-1-yl) benzenesulfonate?
The canonical SMILES for (3-benzyl-2,5-dioxopyrrolidin-1-yl) benzenesulfonate is O=C1CC(Cc2ccccc2)C(=O)N1OS(=O)(=O)c1ccccc1.
What is the InChIKey of (3-benzyl-2,5-dioxopyrrolidin-1-yl) benzenesulfonate?
The InChIKey is WABWHHCNJGANMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S/c19-16-12-14(11-13-7-3-1-4-8-13)17(20)18(16)23-24(21,22)15-9-5-2-6-10-15/h1-10,14H,11-12H2.
What are the key properties of (3-benzyl-2,5-dioxopyrrolidin-1-yl) benzenesulfonate?
(3-benzyl-2,5-dioxopyrrolidin-1-yl) benzenesulfonate has a molecular weight of 345.38 g/mol, XLogP of 1.92, 5 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) benzenesulfonate is sourced from PubChem (CID 14570035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).