ChemFOnt: Showing chemical card for {4-[2-(6-hydroxy-1-methylpiperidin-2-yl)acetyl]phenyl}oxidanesulfonic acid (CFc000158687)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:46:10 UTC

Chemfont ID

CFc000158687

Molecule Identification

Common Name

{4-[2-(6-hydroxy-1-methylpiperidin-2-yl)acetyl]phenyl}oxidanesulfonic acid

Definition

{4-[2-(6-hydroxy-1-methylpiperidin-2-yl)acetyl]phenyl}oxidanesulfonic acid belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review a significant number of articles have been published on {4-[2-(6-hydroxy-1-methylpiperidin-2-yl)acetyl]phenyl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{4-[2-(6-hydroxy-1-methylpiperidin-2-yl)acetyl]phenyl}oxidanesulfonate	Generator
{4-[2-(6-hydroxy-1-methylpiperidin-2-yl)acetyl]phenyl}oxidanesulphonate	Generator
{4-[2-(6-hydroxy-1-methylpiperidin-2-yl)acetyl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₄H₁₉NO₆S

Average Molecular Weight

329.37

Monoisotopic Molecular Weight

329.09330851

IUPAC Name

{4-[2-(6-hydroxy-1-methylpiperidin-2-yl)acetyl]phenyl}oxidanesulfonic acid

Traditional Name

{4-[2-(6-hydroxy-1-methylpiperidin-2-yl)acetyl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CN1C(O)CCCC1CC(=O)C1=CC=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C14H19NO6S/c1-15-11(3-2-4-14(15)17)9-13(16)10-5-7-12(8-6-10)21-22(18,19)20/h5-8,11,14,17H,2-4,9H2,1H3,(H,18,19,20)

InChI Key

IAQMVHVUTGTWHT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Phenylsulfate
Arylsulfate
Phenoxy compound
Aryl alkyl ketone
Benzoyl
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Piperidine
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Hemiaminal
Azacycle
Organoheterocyclic compound
Alkanolamine
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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	1.06 g/L	ALOGPS
logP	-0.49	ALOGPS
logP	-0.28	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	6.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	104.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	79.51 m³·mol⁻¹	ChemAxon
Polarizability	32.23 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

HMDB0178279

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-[2-(6-hydroxy-1-methylpiperidin-2-yl)acetyl]phenyl}oxidanesulfonic acid (CFc000158687)

MOL for CFc000158687 ({4-[2-(6-hydroxy-1-methylpiperidin-2-yl)acetyl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000158687 ({4-[2-(6-hydroxy-1-methylpiperidin-2-yl)acetyl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000158687 ({4-[2-(6-hydroxy-1-methylpiperidin-2-yl)acetyl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000158687 ({4-[2-(6-hydroxy-1-methylpiperidin-2-yl)acetyl]phenyl}oxidanesulfonic acid)

PDB for CFc000158687 ({4-[2-(6-hydroxy-1-methylpiperidin-2-yl)acetyl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000158687 ({4-[2-(6-hydroxy-1-methylpiperidin-2-yl)acetyl]phenyl}oxidanesulfonic acid)

SMILES for CFc000158687 ({4-[2-(6-hydroxy-1-methylpiperidin-2-yl)acetyl]phenyl}oxidanesulfonic acid)

INCHI for CFc000158687 ({4-[2-(6-hydroxy-1-methylpiperidin-2-yl)acetyl]phenyl}oxidanesulfonic acid)

Structure for CFc000158687 ({4-[2-(6-hydroxy-1-methylpiperidin-2-yl)acetyl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000158687 ({4-[2-(6-hydroxy-1-methylpiperidin-2-yl)acetyl]phenyl}oxidanesulfonic acid)