ChemFOnt: Showing chemical card for 2-(N-Morpholino)-ethanesulfonic acid (CFc000226214)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:16 UTC

Chemfont ID

CFc000226214

Molecule Identification

Common Name

2-(N-Morpholino)-ethanesulfonic acid

Definition

2-(N-Morpholino)-ethanesulfonic acid, also known as 2-(N-morpholino)aethansulfonsaeure or 4-morpholineethanesulphonate, 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-(N-Morpholino)-ethanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(4-Morpholinyl)ethanesulfonic acid	ChEBI
2-(Morpholin-4-yl)ethanesulfonic acid	ChEBI
2-(N-Morpholino)aethansulfonsaeure	ChEBI
2-(N-Morpholino)ethansulfonsaeure	ChEBI
2-Morpholinoethanesulphonic acid	ChEBI
4-Morpholineethanesulfonic acid	ChEBI
4-Morpholinethanesulfonic acid	ChEBI
MES	ChEBI
2-(4-Morpholinyl)ethanesulfonate	Generator
2-(4-Morpholinyl)ethanesulphonate	Generator
2-(4-Morpholinyl)ethanesulphonic acid	Generator
2-(Morpholin-4-yl)ethanesulfonate	Generator
2-(Morpholin-4-yl)ethanesulphonate	Generator
2-(Morpholin-4-yl)ethanesulphonic acid	Generator
2-(N-Morpholino)aethansulphonsaeure	Generator
2-(N-Morpholino)ethansulphonsaeure	Generator
2-Morpholinoethanesulfonate	Generator
2-Morpholinoethanesulfonic acid	Generator
2-Morpholinoethanesulphonate	Generator
4-Morpholineethanesulfonate	Generator
4-Morpholineethanesulphonate	Generator
4-Morpholineethanesulphonic acid	Generator
4-Morpholinethanesulfonate	Generator
4-Morpholinethanesulphonate	Generator
4-Morpholinethanesulphonic acid	Generator
2-(N-Morpholino)-ethanesulfonate	Generator
2-(N-Morpholino)-ethanesulphonate	Generator
2-(N-Morpholino)-ethanesulphonic acid	Generator
2-(N-Morpholino)ethanesulfonate	HMDB
2-(N-Morpholino)ethanesulphonate	HMDB
2-(N-Morpholino)ethanesulphonic acid	HMDB
2-(N-Morpholino)ethanesulfonic acid, sodium salt	HMDB
2-(N-Morpholino)ethanesulfonic acid	HMDB
MES compound	HMDB

Chemical Formula

C₆H₁₃NO₄S

Average Molecular Weight

195.237

Monoisotopic Molecular Weight

195.056528599

IUPAC Name

4-(2-sulfonatoethyl)morpholin-4-ium

Traditional Name

4-(2-sulfonatoethyl)morpholin-4-ium

CAS Registry Number

4432-31-9

SMILES

[O-]S(=O)(=O)CC[NH+]1CCOCC1

InChI Identifier

InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)

InChI Key

SXGZJKUKBWWHRA-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 amine
Tertiary aliphatic amine
Dialkyl ether
Ether
Oxacycle
Azacycle
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

organosulfonic acid (CHEBI:39005 )
MES (CHEBI:39005 )

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	4.58 g/L	ALOGPS
logP	-0.87	ALOGPS
logP	-2.5	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	6.51	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	70.87 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.64 m³·mol⁻¹	ChemAxon
Polarizability	18.67 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

HMDB0246678

DrugBank ID

DB03814

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

70541

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

MES_(buffer)

METLIN ID

Not Available

PubChem Compound

78165

PDB ID

Not Available

ChEBI ID

39005

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(N-Morpholino)-ethanesulfonic acid (CFc000226214)

MOL for CFc000226214 (2-(N-Morpholino)-ethanesulfonic acid)

3D MOL for CFc000226214 (2-(N-Morpholino)-ethanesulfonic acid)

3D SDF for CFc000226214 (2-(N-Morpholino)-ethanesulfonic acid)

3D-SDF for CFc000226214 (2-(N-Morpholino)-ethanesulfonic acid)

PDB for CFc000226214 (2-(N-Morpholino)-ethanesulfonic acid)

3D PDB for CFc000226214 (2-(N-Morpholino)-ethanesulfonic acid)

SMILES for CFc000226214 (2-(N-Morpholino)-ethanesulfonic acid)

INCHI for CFc000226214 (2-(N-Morpholino)-ethanesulfonic acid)

Structure for CFc000226214 (2-(N-Morpholino)-ethanesulfonic acid)

3D Structure for CFc000226214 (2-(N-Morpholino)-ethanesulfonic acid)