ChemFOnt: Showing chemical card for 2,2'-Dithiodiethanesulfonic acid (CFc000226217)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:17 UTC

Chemfont ID

CFc000226217

Molecule Identification

Common Name

2,2'-Dithiodiethanesulfonic acid

Definition

2,2'-Dithiodiethanesulfonic acid, also known as (S-com)2 or coenzyme m, belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). Based on a literature review very few articles have been published on 2,2'-Dithiodiethanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(S-CoM)2	Kegg
Coenzyme m	Kegg
2,2'-Dithiodiethanesulfonate	Generator
2,2'-Dithiodiethanesulphonate	Generator
2,2'-Dithiodiethanesulphonic acid	Generator
2-[(2-Sulfoethyl)disulfanyl]ethane-1-sulfonate	HMDB
2-[(2-Sulphoethyl)disulphanyl]ethane-1-sulphonate	HMDB
2-[(2-Sulphoethyl)disulphanyl]ethane-1-sulphonic acid	HMDB
Dimesna	HMDB
2,2'-Dithiodiethanesulfonic acid, ammonium salt	HMDB
2,2'-Dithiodiethanesulfonic acid, disodium salt	HMDB
Tavocept	HMDB
Disodium 2,2'-dithio-bis-ethane sulfonate	HMDB
2,2'-Dithiodiethanesulfonic acid	KEGG

Chemical Formula

C₄H₁₀O₆S₄

Average Molecular Weight

282.36

Monoisotopic Molecular Weight

281.936022738

IUPAC Name

2-[(2-sulfoethyl)disulfanyl]ethane-1-sulfonic acid

Traditional Name

2-[(2-sulfoethyl)disulfanyl]ethanesulfonic acid

CAS Registry Number

45127-11-5

SMILES

OS(=O)(=O)CCSSCCS(O)(=O)=O

InChI Identifier

InChI=1S/C4H10O6S4/c5-13(6,7)3-1-11-12-2-4-14(8,9)10/h1-4H2,(H,5,6,7)(H,8,9,10)

InChI Key

BYUKOOOZTSTOOH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic acids

Alternative Parents

Substituents

Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Dialkyldisulfide
Organic disulfide
Sulfenyl compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	4.19 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-1.1	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.74 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	56.68 m³·mol⁻¹	ChemAxon
Polarizability	24.49 Å³	ChemAxon
Number of Rings	0	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

HMDB0246681

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59067

KEGG Compound ID

C19637

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65626

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,2'-Dithiodiethanesulfonic acid (CFc000226217)

MOL for CFc000226217 (2,2'-Dithiodiethanesulfonic acid)

3D MOL for CFc000226217 (2,2'-Dithiodiethanesulfonic acid)

3D SDF for CFc000226217 (2,2'-Dithiodiethanesulfonic acid)

3D-SDF for CFc000226217 (2,2'-Dithiodiethanesulfonic acid)

PDB for CFc000226217 (2,2'-Dithiodiethanesulfonic acid)

3D PDB for CFc000226217 (2,2'-Dithiodiethanesulfonic acid)

SMILES for CFc000226217 (2,2'-Dithiodiethanesulfonic acid)

INCHI for CFc000226217 (2,2'-Dithiodiethanesulfonic acid)

Structure for CFc000226217 (2,2'-Dithiodiethanesulfonic acid)

3D Structure for CFc000226217 (2,2'-Dithiodiethanesulfonic acid)