ChemFOnt: Showing chemical card for ({4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]-1-(2-oxopyrrolidin-1-yl)butan-2-yl}oxy)sulfonic acid (CFc000144800)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:23:11 UTC

Chemfont ID

CFc000144800

Molecule Identification

Common Name

({4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]-1-(2-oxopyrrolidin-1-yl)butan-2-yl}oxy)sulfonic acid

Definition

({4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]-1-(2-oxopyrrolidin-1-yl)butan-2-yl}oxy)sulfonic acid belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Based on a literature review very few articles have been published on ({4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]-1-(2-oxopyrrolidin-1-yl)butan-2-yl}oxy)sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]-1-(2-oxopyrrolidin-1-yl)butan-2-yl}oxy)sulfonate	Generator
({4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]-1-(2-oxopyrrolidin-1-yl)butan-2-yl}oxy)sulphonate	Generator
({4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]-1-(2-oxopyrrolidin-1-yl)butan-2-yl}oxy)sulphonic acid	Generator

Chemical Formula

C₁₃H₁₇NO₇S

Average Molecular Weight

331.34

Monoisotopic Molecular Weight

331.072573065

IUPAC Name

({4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]-1-(2-oxopyrrolidin-1-yl)butan-2-yl}oxy)sulfonic acid

Traditional Name

{4-[(2E)-4-methyl-5-oxofuran-2-ylidene]-1-(2-oxopyrrolidin-1-yl)butan-2-yl}oxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CC(CN1CCCC1=O)OS(O)(=O)=O)=C1/OC(=O)C(C)=C1

InChI Identifier

InChI=1S/C13H17NO7S/c1-9-7-10(20-13(9)16)4-5-11(21-22(17,18)19)8-14-6-2-3-12(14)15/h4,7,11H,2-3,5-6,8H2,1H3,(H,17,18,19)/b10-4+

InChI Key

YDUZZYHBZYTVMY-ONNFQVAWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Furanones

Direct Parent

Butenolides

Alternative Parents

Substituents

2-furanone
Pyrrolidone
2-pyrrolidone
Sulfuric acid monoester
Sulfate-ester
N-alkylpyrrolidine
Alkyl sulfate
Sulfuric acid ester
Enol ester
Organic sulfuric acid or derivatives
Pyrrolidine
Tertiary carboxylic acid amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxamide group
Lactam
Lactone
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.6 g/L	ALOGPS
logP	-1	ALOGPS
logP	-1.4	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	110.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	77.42 m³·mol⁻¹	ChemAxon
Polarizability	31.9 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0164392

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for ({4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]-1-(2-oxopyrrolidin-1-yl)butan-2-yl}oxy)sulfonic acid (CFc000144800)

MOL for CFc000144800 (({4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]-1-(2-oxopyrrolidin-1-yl)butan-2-yl}oxy)sulfonic acid)

3D MOL for CFc000144800 (({4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]-1-(2-oxopyrrolidin-1-yl)butan-2-yl}oxy)sulfonic acid)

3D SDF for CFc000144800 (({4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]-1-(2-oxopyrrolidin-1-yl)butan-2-yl}oxy)sulfonic acid)

3D-SDF for CFc000144800 (({4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]-1-(2-oxopyrrolidin-1-yl)butan-2-yl}oxy)sulfonic acid)

PDB for CFc000144800 (({4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]-1-(2-oxopyrrolidin-1-yl)butan-2-yl}oxy)sulfonic acid)

3D PDB for CFc000144800 (({4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]-1-(2-oxopyrrolidin-1-yl)butan-2-yl}oxy)sulfonic acid)

SMILES for CFc000144800 (({4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]-1-(2-oxopyrrolidin-1-yl)butan-2-yl}oxy)sulfonic acid)

INCHI for CFc000144800 (({4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]-1-(2-oxopyrrolidin-1-yl)butan-2-yl}oxy)sulfonic acid)

Structure for CFc000144800 (({4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]-1-(2-oxopyrrolidin-1-yl)butan-2-yl}oxy)sulfonic acid)

3D Structure for CFc000144800 (({4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]-1-(2-oxopyrrolidin-1-yl)butan-2-yl}oxy)sulfonic acid)