ChemFOnt: Showing chemical card for 1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid (CFc000223433)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:45:05 UTC

Chemfont ID

CFc000223433

Molecule Identification

Common Name

1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid

Definition

1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid, also known as N-hydroxysulfosuccinimide, belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring. Based on a literature review very few articles have been published on 1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonate	Generator
1-Hydroxy-2,5-dioxopyrrolidine-3-sulphonate	Generator
1-Hydroxy-2,5-dioxopyrrolidine-3-sulphonic acid	Generator
N-Hydroxysulfosuccinimide	MeSH

Chemical Formula

C₄H₅NO₆S

Average Molecular Weight

195.15

Monoisotopic Molecular Weight

194.983758059

IUPAC Name

1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid

Traditional Name

1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid

CAS Registry Number

Not Available

SMILES

ON1C(=O)CC(C1=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C4H5NO6S/c6-3-1-2(12(9,10)11)4(7)5(3)8/h2,8H,1H2,(H,9,10,11)

InChI Key

GVJXGCIPWAVXJP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Pyrrolidones

Direct Parent

Pyrrolidine-2-ones

Alternative Parents

Substituents

2-pyrrolidone
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Dicarboximide
Lactam
Hydroxamic acid
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	17 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-1.7	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.98 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	34.03 m³·mol⁻¹	ChemAxon
Polarizability	14.68 Å³	ChemAxon
Number of Rings	1	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

118082

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

133909

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid (CFc000223433)

MOL for CFc000223433 (1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid)

3D MOL for CFc000223433 (1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid)

3D SDF for CFc000223433 (1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid)

3D-SDF for CFc000223433 (1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid)

PDB for CFc000223433 (1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid)

3D PDB for CFc000223433 (1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid)

SMILES for CFc000223433 (1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid)

INCHI for CFc000223433 (1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid)

Structure for CFc000223433 (1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid)

3D Structure for CFc000223433 (1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid)