ChemFOnt: Showing chemical card for butane-1,4-disulfonic acid (CFc000228988)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:55:20 UTC

Chemfont ID

CFc000228988

Molecule Identification

Common Name

butane-1,4-disulfonic acid

Definition

butane-1,4-disulfonic acid 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 butane-1,4-disulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Butane-1,4-disulfonate	Generator
Butane-1,4-disulphonate	Generator
Butane-1,4-disulphonic acid	Generator

Chemical Formula

C₄H₁₀O₆S₂

Average Molecular Weight

218.24

Monoisotopic Molecular Weight

217.99188039

IUPAC Name

butane-1,4-disulfonic acid

Traditional Name

butane-1,4-disulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)CCCCS(O)(=O)=O

InChI Identifier

InChI=1S/C4H10O6S2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H,5,6,7)(H,8,9,10)

InChI Key

VERAMNDAEAQRGS-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
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	12 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-1.2	ChemAxon
logS	-1.3	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	5	ChemAxon
Refractivity	40.85 m³·mol⁻¹	ChemAxon
Polarizability	18.75 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

HMDB0249454

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

106351

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119022

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for butane-1,4-disulfonic acid (CFc000228988)

MOL for CFc000228988 (butane-1,4-disulfonic acid)

3D MOL for CFc000228988 (butane-1,4-disulfonic acid)

3D SDF for CFc000228988 (butane-1,4-disulfonic acid)

3D-SDF for CFc000228988 (butane-1,4-disulfonic acid)

PDB for CFc000228988 (butane-1,4-disulfonic acid)

3D PDB for CFc000228988 (butane-1,4-disulfonic acid)

SMILES for CFc000228988 (butane-1,4-disulfonic acid)

INCHI for CFc000228988 (butane-1,4-disulfonic acid)

Structure for CFc000228988 (butane-1,4-disulfonic acid)

3D Structure for CFc000228988 (butane-1,4-disulfonic acid)