(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzenesulfonate

C12H13NO5S — CID 22481341

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C12H13NO5S/c1-2-9-3-5-10(6-4-9)19(16,17)18-13-11(14)7-8-12(13)15/h3-6H,2,7-8H2,1H3
InChIKeyKWVDVJCKKPAXCX-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.02
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 4-ethylbenzenesulfonate

(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzenesulfonate (PubChem CID 22481341) has the molecular formula C12H13NO5S and a molecular weight of 283.30 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-ethylbenzenesulfonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzenesulfonate
PubChem CID22481341
Molecular FormulaC12H13NO5S
Molecular Weight283.30 g/mol
Exact Mass283.05
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C12H13NO5S/c1-2-9-3-5-10(6-4-9)19(16,17)18-13-11(14)7-8-12(13)15/h3-6H,2,7-8H2,1H3
InChIKeyKWVDVJCKKPAXCX-UHFFFAOYSA-N
XLogP1.02
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.02
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

1-(p-Toluenesulfonyl)-2-pyrrolidinone
CID 563071
4-[2-(2,5-Dioxopyrrolidin-1-yl)ethyl]benzenesulfonamide
CID 2316976
1-(4-Phenylphenyl)sulfonylpyrrolidine-2,5-dione
CID 164617594
2,5-Pyrrolidinedione, 1-[(phenylsulfonyl)oxy]-
CID 9816501
(2,5-Dioxopyrrolidin-1-yl) 4-phenylbenzenesulfonate
CID 21715540
(2,5-Dioxopyrrolidin-1-yl) naphthalene-2-sulfonate
CID 22082177
3-Benzyl-N-(methanesulfonyloxy)succinimide
CID 129431
(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) butane-1-sulfonate
CID 14570043
(3-Benzyl-2,5-dioxopyrrolidin-1-yl) propane-2-sulfonate
CID 14570044

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-ethylbenzenesulfonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-ethylbenzenesulfonate (CID 22481341) is (2,5-dioxopyrrolidin-1-yl) 4-ethylbenzenesulfonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-ethylbenzenesulfonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-ethylbenzenesulfonate is CCc1ccc(S(=O)(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-ethylbenzenesulfonate?
The InChIKey is KWVDVJCKKPAXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-2-9-3-5-10(6-4-9)19(16,17)18-13-11(14)7-8-12(13)15/h3-6H,2,7-8H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-ethylbenzenesulfonate?
(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzenesulfonate has a molecular weight of 283.30 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-ethylbenzenesulfonate is sourced from PubChem (CID 22481341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).