ChemFOnt: Showing chemical card for {3-[3-(acetyloxy)-6-oxo-1,2,3,6-tetrahydropyridin-1-yl]-3-oxo-1-phenylpropoxy}sulfonic acid (CFc000142529)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:19:23 UTC

Chemfont ID

CFc000142529

Molecule Identification

Common Name

{3-[3-(acetyloxy)-6-oxo-1,2,3,6-tetrahydropyridin-1-yl]-3-oxo-1-phenylpropoxy}sulfonic acid

Definition

{3-[3-(acetyloxy)-6-oxo-1,2,3,6-tetrahydropyridin-1-yl]-3-oxo-1-phenylpropoxy}sulfonic acid belongs to the class of organic compounds known as hydropyridines. Hydropyridines are compounds containing a hydrogenated pyridine ring (i.e. containing less than the maximum number of double bonds.). Based on a literature review very few articles have been published on {3-[3-(acetyloxy)-6-oxo-1,2,3,6-tetrahydropyridin-1-yl]-3-oxo-1-phenylpropoxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{3-[3-(acetyloxy)-6-oxo-1,2,3,6-tetrahydropyridin-1-yl]-3-oxo-1-phenylpropoxy}sulfonate	Generator
{3-[3-(acetyloxy)-6-oxo-1,2,3,6-tetrahydropyridin-1-yl]-3-oxo-1-phenylpropoxy}sulphonate	Generator
{3-[3-(acetyloxy)-6-oxo-1,2,3,6-tetrahydropyridin-1-yl]-3-oxo-1-phenylpropoxy}sulphonic acid	Generator

Chemical Formula

C₁₆H₁₇NO₈S

Average Molecular Weight

383.37

Monoisotopic Molecular Weight

383.067487685

IUPAC Name

{3-[3-(acetyloxy)-6-oxo-1,2,3,6-tetrahydropyridin-1-yl]-3-oxo-1-phenylpropoxy}sulfonic acid

Traditional Name

3-[5-(acetyloxy)-2-oxo-5,6-dihydropyridin-1-yl]-3-oxo-1-phenylpropoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CN(C(=O)CC(OS(O)(=O)=O)C2=CC=CC=C2)C(=O)C=C1

InChI Identifier

InChI=1S/C16H17NO8S/c1-11(18)24-13-7-8-15(19)17(10-13)16(20)9-14(25-26(21,22)23)12-5-3-2-4-6-12/h2-8,13-14H,9-10H2,1H3,(H,21,22,23)

InChI Key

ONVQHWIBLBUHAO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydropyridines. Hydropyridines are compounds containing a hydrogenated pyridine ring (i.E. Containing less than the maximum number of double bonds.).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Hydropyridines

Alternative Parents

Substituents

Monocyclic benzene moiety
Hydropyridine
Carboxylic acid imide, n-substituted
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Carboxylic acid imide
Dicarboximide
Organic sulfuric acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	0.18 g/L	ALOGPS
logP	-0.63	ALOGPS
logP	0.63	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	127.28 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	88.55 m³·mol⁻¹	ChemAxon
Polarizability	35.56 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0162121

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-[3-(acetyloxy)-6-oxo-1,2,3,6-tetrahydropyridin-1-yl]-3-oxo-1-phenylpropoxy}sulfonic acid (CFc000142529)

MOL for CFc000142529 ({3-[3-(acetyloxy)-6-oxo-1,2,3,6-tetrahydropyridin-1-yl]-3-oxo-1-phenylpropoxy}sulfonic acid)

3D MOL for CFc000142529 ({3-[3-(acetyloxy)-6-oxo-1,2,3,6-tetrahydropyridin-1-yl]-3-oxo-1-phenylpropoxy}sulfonic acid)

3D SDF for CFc000142529 ({3-[3-(acetyloxy)-6-oxo-1,2,3,6-tetrahydropyridin-1-yl]-3-oxo-1-phenylpropoxy}sulfonic acid)

3D-SDF for CFc000142529 ({3-[3-(acetyloxy)-6-oxo-1,2,3,6-tetrahydropyridin-1-yl]-3-oxo-1-phenylpropoxy}sulfonic acid)

PDB for CFc000142529 ({3-[3-(acetyloxy)-6-oxo-1,2,3,6-tetrahydropyridin-1-yl]-3-oxo-1-phenylpropoxy}sulfonic acid)

3D PDB for CFc000142529 ({3-[3-(acetyloxy)-6-oxo-1,2,3,6-tetrahydropyridin-1-yl]-3-oxo-1-phenylpropoxy}sulfonic acid)

SMILES for CFc000142529 ({3-[3-(acetyloxy)-6-oxo-1,2,3,6-tetrahydropyridin-1-yl]-3-oxo-1-phenylpropoxy}sulfonic acid)

INCHI for CFc000142529 ({3-[3-(acetyloxy)-6-oxo-1,2,3,6-tetrahydropyridin-1-yl]-3-oxo-1-phenylpropoxy}sulfonic acid)

Structure for CFc000142529 ({3-[3-(acetyloxy)-6-oxo-1,2,3,6-tetrahydropyridin-1-yl]-3-oxo-1-phenylpropoxy}sulfonic acid)

3D Structure for CFc000142529 ({3-[3-(acetyloxy)-6-oxo-1,2,3,6-tetrahydropyridin-1-yl]-3-oxo-1-phenylpropoxy}sulfonic acid)