ChemFOnt: Showing chemical card for (3-hydroxy-1,4-dioxo-3a,4,7,7a-tetrahydro-1H-isoindol-7-yl)oxidanesulfonic acid (CFc000161695)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:51:10 UTC

Chemfont ID

CFc000161695

Molecule Identification

Common Name

(3-hydroxy-1,4-dioxo-3a,4,7,7a-tetrahydro-1H-isoindol-7-yl)oxidanesulfonic acid

Definition

(3-hydroxy-1,4-dioxo-3a,4,7,7a-tetrahydro-1H-isoindol-7-yl)oxidanesulfonic acid belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. Based on a literature review very few articles have been published on (3-hydroxy-1,4-dioxo-3a,4,7,7a-tetrahydro-1H-isoindol-7-yl)oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3-Hydroxy-1,4-dioxo-3a,4,7,7a-tetrahydro-1H-isoindol-7-yl)oxidanesulfonate	Generator
(3-Hydroxy-1,4-dioxo-3a,4,7,7a-tetrahydro-1H-isoindol-7-yl)oxidanesulphonate	Generator
(3-Hydroxy-1,4-dioxo-3a,4,7,7a-tetrahydro-1H-isoindol-7-yl)oxidanesulphonic acid	Generator

Chemical Formula

C₈H₇NO₇S

Average Molecular Weight

261.2

Monoisotopic Molecular Weight

260.994322743

IUPAC Name

(3-hydroxy-1,4-dioxo-3a,4,7,7a-tetrahydro-1H-isoindol-7-yl)oxidanesulfonic acid

Traditional Name

(1-hydroxy-3,7-dioxo-4,7a-dihydro-3aH-isoindol-4-yl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=NC(=O)C2C1C(=O)C=CC2OS(O)(=O)=O

InChI Identifier

InChI=1S/C8H7NO7S/c10-3-1-2-4(16-17(13,14)15)6-5(3)7(11)9-8(6)12/h1-2,4-6H,(H,9,11,12)(H,13,14,15)

InChI Key

FTEZXGJHSIJIDU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Isoindolone
Isoindole
Cyclohexenone
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Pyrroline
Organic sulfuric acid or derivatives
N-acylimine
Ketone
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.15 g/L	ALOGPS
logP	-1	ALOGPS
logP	-0.8	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	130.33 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	52.29 m³·mol⁻¹	ChemAxon
Polarizability	20.72 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

HMDB0181287

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 (3-hydroxy-1,4-dioxo-3a,4,7,7a-tetrahydro-1H-isoindol-7-yl)oxidanesulfonic acid (CFc000161695)

MOL for CFc000161695 ((3-hydroxy-1,4-dioxo-3a,4,7,7a-tetrahydro-1H-isoindol-7-yl)oxidanesulfonic acid)

3D MOL for CFc000161695 ((3-hydroxy-1,4-dioxo-3a,4,7,7a-tetrahydro-1H-isoindol-7-yl)oxidanesulfonic acid)

3D SDF for CFc000161695 ((3-hydroxy-1,4-dioxo-3a,4,7,7a-tetrahydro-1H-isoindol-7-yl)oxidanesulfonic acid)

3D-SDF for CFc000161695 ((3-hydroxy-1,4-dioxo-3a,4,7,7a-tetrahydro-1H-isoindol-7-yl)oxidanesulfonic acid)

PDB for CFc000161695 ((3-hydroxy-1,4-dioxo-3a,4,7,7a-tetrahydro-1H-isoindol-7-yl)oxidanesulfonic acid)

3D PDB for CFc000161695 ((3-hydroxy-1,4-dioxo-3a,4,7,7a-tetrahydro-1H-isoindol-7-yl)oxidanesulfonic acid)

SMILES for CFc000161695 ((3-hydroxy-1,4-dioxo-3a,4,7,7a-tetrahydro-1H-isoindol-7-yl)oxidanesulfonic acid)

INCHI for CFc000161695 ((3-hydroxy-1,4-dioxo-3a,4,7,7a-tetrahydro-1H-isoindol-7-yl)oxidanesulfonic acid)

Structure for CFc000161695 ((3-hydroxy-1,4-dioxo-3a,4,7,7a-tetrahydro-1H-isoindol-7-yl)oxidanesulfonic acid)

3D Structure for CFc000161695 ((3-hydroxy-1,4-dioxo-3a,4,7,7a-tetrahydro-1H-isoindol-7-yl)oxidanesulfonic acid)