ChemFOnt: Showing chemical card for [3-hydroxy-2-(hydroxymethyl)piperidin-4-yl]oxidanesulfonic acid (CFc000142242)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:18:59 UTC

Chemfont ID

CFc000142242

Molecule Identification

Common Name

[3-hydroxy-2-(hydroxymethyl)piperidin-4-yl]oxidanesulfonic acid

Definition

[3-hydroxy-2-(hydroxymethyl)piperidin-4-yl]oxidanesulfonic acid belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. Based on a literature review very few articles have been published on [3-hydroxy-2-(hydroxymethyl)piperidin-4-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[3-Hydroxy-2-(hydroxymethyl)piperidin-4-yl]oxidanesulfonate	Generator
[3-Hydroxy-2-(hydroxymethyl)piperidin-4-yl]oxidanesulphonate	Generator
[3-Hydroxy-2-(hydroxymethyl)piperidin-4-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₆H₁₃NO₆S

Average Molecular Weight

227.23

Monoisotopic Molecular Weight

227.046358317

IUPAC Name

[3-hydroxy-2-(hydroxymethyl)piperidin-4-yl]oxidanesulfonic acid

Traditional Name

[3-hydroxy-2-(hydroxymethyl)piperidin-4-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OCC1NCCC(OS(O)(=O)=O)C1O

InChI Identifier

InChI=1S/C6H13NO6S/c8-3-4-6(9)5(1-2-7-4)13-14(10,11)12/h4-9H,1-3H2,(H,10,11,12)

InChI Key

LEHDOCPAOXCBCZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Not Available

Direct Parent

Piperidines

Alternative Parents

Substituents

Piperidine
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Secondary amine
Azacycle
Organic oxide
Primary alcohol
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Alcohol
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	35.1 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-3.4	ChemAxon
logS	-0.81	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	8.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.09 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.47 m³·mol⁻¹	ChemAxon
Polarizability	20.58 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

HMDB0161834

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-2-(hydroxymethyl)piperidin-4-yl]oxidanesulfonic acid (CFc000142242)

MOL for CFc000142242 ([3-hydroxy-2-(hydroxymethyl)piperidin-4-yl]oxidanesulfonic acid)

3D MOL for CFc000142242 ([3-hydroxy-2-(hydroxymethyl)piperidin-4-yl]oxidanesulfonic acid)

3D SDF for CFc000142242 ([3-hydroxy-2-(hydroxymethyl)piperidin-4-yl]oxidanesulfonic acid)

3D-SDF for CFc000142242 ([3-hydroxy-2-(hydroxymethyl)piperidin-4-yl]oxidanesulfonic acid)

PDB for CFc000142242 ([3-hydroxy-2-(hydroxymethyl)piperidin-4-yl]oxidanesulfonic acid)

3D PDB for CFc000142242 ([3-hydroxy-2-(hydroxymethyl)piperidin-4-yl]oxidanesulfonic acid)

SMILES for CFc000142242 ([3-hydroxy-2-(hydroxymethyl)piperidin-4-yl]oxidanesulfonic acid)

INCHI for CFc000142242 ([3-hydroxy-2-(hydroxymethyl)piperidin-4-yl]oxidanesulfonic acid)

Structure for CFc000142242 ([3-hydroxy-2-(hydroxymethyl)piperidin-4-yl]oxidanesulfonic acid)

3D Structure for CFc000142242 ([3-hydroxy-2-(hydroxymethyl)piperidin-4-yl]oxidanesulfonic acid)