ChemFOnt: Showing chemical card for 4-(octahydro-1H-isoindol-2-yl)-4-oxo-2-{[4-(sulfooxy)phenyl]methyl}butanoic acid (CFc000125663)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:52:33 UTC

Chemfont ID

CFc000125663

Molecule Identification

Common Name

4-(octahydro-1H-isoindol-2-yl)-4-oxo-2-{[4-(sulfooxy)phenyl]methyl}butanoic acid

Definition

4-(octahydro-1H-isoindol-2-yl)-4-oxo-2-{[4-(sulfooxy)phenyl]methyl}butanoic acid belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review very few articles have been published on 4-(octahydro-1H-isoindol-2-yl)-4-oxo-2-{[4-(sulfooxy)phenyl]methyl}butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(Octahydro-1H-isoindol-2-yl)-4-oxo-2-{[4-(sulfooxy)phenyl]methyl}butanoate	Generator
4-(Octahydro-1H-isoindol-2-yl)-4-oxo-2-{[4-(sulphooxy)phenyl]methyl}butanoate	Generator
4-(Octahydro-1H-isoindol-2-yl)-4-oxo-2-{[4-(sulphooxy)phenyl]methyl}butanoic acid	Generator

Chemical Formula

C₁₉H₂₅NO₇S

Average Molecular Weight

411.47

Monoisotopic Molecular Weight

411.135173323

IUPAC Name

4-(octahydro-1H-isoindol-2-yl)-4-oxo-2-{[4-(sulfooxy)phenyl]methyl}butanoic acid

Traditional Name

4-(octahydroisoindol-2-yl)-4-oxo-2-{[4-(sulfooxy)phenyl]methyl}butanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(CC(=O)N1CC2CCCCC2C1)CC1=CC=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C19H25NO7S/c21-18(20-11-14-3-1-2-4-15(14)12-20)10-16(19(22)23)9-13-5-7-17(8-6-13)27-28(24,25)26/h5-8,14-16H,1-4,9-12H2,(H,22,23)(H,24,25,26)

InChI Key

RWZMGXQJHOTXPN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

3-phenylpropanoic-acid
Phenylsulfate
Isoindoline
Isoindole
Isoindole or derivatives
Phenoxy compound
N-acylpyrrolidine
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145254)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.083 g/L	ALOGPS
logP	0.34	ALOGPS
logP	0.2	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	121.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.28 m³·mol⁻¹	ChemAxon
Polarizability	41.16 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0145254

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-(octahydro-1H-isoindol-2-yl)-4-oxo-2-{[4-(sulfooxy)phenyl]methyl}butanoic acid (CFc000125663)

MOL for CFc000125663 (4-(octahydro-1H-isoindol-2-yl)-4-oxo-2-{[4-(sulfooxy)phenyl]methyl}butanoic acid)

3D MOL for CFc000125663 (4-(octahydro-1H-isoindol-2-yl)-4-oxo-2-{[4-(sulfooxy)phenyl]methyl}butanoic acid)

3D SDF for CFc000125663 (4-(octahydro-1H-isoindol-2-yl)-4-oxo-2-{[4-(sulfooxy)phenyl]methyl}butanoic acid)

3D-SDF for CFc000125663 (4-(octahydro-1H-isoindol-2-yl)-4-oxo-2-{[4-(sulfooxy)phenyl]methyl}butanoic acid)

PDB for CFc000125663 (4-(octahydro-1H-isoindol-2-yl)-4-oxo-2-{[4-(sulfooxy)phenyl]methyl}butanoic acid)

3D PDB for CFc000125663 (4-(octahydro-1H-isoindol-2-yl)-4-oxo-2-{[4-(sulfooxy)phenyl]methyl}butanoic acid)

SMILES for CFc000125663 (4-(octahydro-1H-isoindol-2-yl)-4-oxo-2-{[4-(sulfooxy)phenyl]methyl}butanoic acid)

INCHI for CFc000125663 (4-(octahydro-1H-isoindol-2-yl)-4-oxo-2-{[4-(sulfooxy)phenyl]methyl}butanoic acid)

Structure for CFc000125663 (4-(octahydro-1H-isoindol-2-yl)-4-oxo-2-{[4-(sulfooxy)phenyl]methyl}butanoic acid)

3D Structure for CFc000125663 (4-(octahydro-1H-isoindol-2-yl)-4-oxo-2-{[4-(sulfooxy)phenyl]methyl}butanoic acid)