ChemFOnt: Showing chemical card for 2-Hydroxy-3-morpholinopropanesulfonic Acid (CFc000234406)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:15 UTC

Chemfont ID

CFc000234406

Molecule Identification

Common Name

2-Hydroxy-3-morpholinopropanesulfonic Acid

Definition

2-Hydroxy-3-morpholinopropanesulfonic Acid, also known as 3-morpholino-2-hydroxypropanesulfonic acid or 3-morpholino-2Hopsa, belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively. Based on a literature review a significant number of articles have been published on 2-Hydroxy-3-morpholinopropanesulfonic Acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-3-morpholinopropanesulfonate	Generator
2-Hydroxy-3-morpholinopropanesulphonate	Generator
2-Hydroxy-3-morpholinopropanesulphonic acid	Generator
3-Morpholino-2-hydroxypropanesulfonic acid	MeSH
3-Morpholino-2Hopsa	MeSH

Chemical Formula

C₇H₁₅NO₅S

Average Molecular Weight

225.26

Monoisotopic Molecular Weight

225.067093761

IUPAC Name

2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic acid

Traditional Name

2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic acid

CAS Registry Number

Not Available

SMILES

OC(CN1CCOCC1)CS(O)(=O)=O

InChI Identifier

InChI=1S/C7H15NO5S/c9-7(6-14(10,11)12)5-8-1-3-13-4-2-8/h7,9H,1-6H2,(H,10,11,12)

InChI Key

NUFBIAUZAMHTSP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxazinanes

Sub Class

Morpholines

Direct Parent

Morpholines

Alternative Parents

Substituents

Morpholine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
1,2-aminoalcohol
Azacycle
Dialkyl ether
Oxacycle
Ether
Organic oxygen compound
Alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	98 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3.1	ChemAxon
logS	-0.36	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	6.48	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	49.71 m³·mol⁻¹	ChemAxon
Polarizability	20.96 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

HMDB0254881

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

98300

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

109333

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Hydroxy-3-morpholinopropanesulfonic Acid (CFc000234406)

MOL for CFc000234406 (2-Hydroxy-3-morpholinopropanesulfonic Acid)

3D MOL for CFc000234406 (2-Hydroxy-3-morpholinopropanesulfonic Acid)

3D SDF for CFc000234406 (2-Hydroxy-3-morpholinopropanesulfonic Acid)

3D-SDF for CFc000234406 (2-Hydroxy-3-morpholinopropanesulfonic Acid)

PDB for CFc000234406 (2-Hydroxy-3-morpholinopropanesulfonic Acid)

3D PDB for CFc000234406 (2-Hydroxy-3-morpholinopropanesulfonic Acid)

SMILES for CFc000234406 (2-Hydroxy-3-morpholinopropanesulfonic Acid)

INCHI for CFc000234406 (2-Hydroxy-3-morpholinopropanesulfonic Acid)

Structure for CFc000234406 (2-Hydroxy-3-morpholinopropanesulfonic Acid)

3D Structure for CFc000234406 (2-Hydroxy-3-morpholinopropanesulfonic Acid)