ChemFOnt: Showing chemical card for (2-acetyl-4-oxobutoxy)sulfonic acid (CFc000144130)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:22:04 UTC

Chemfont ID

CFc000144130

Molecule Identification

Common Name

(2-acetyl-4-oxobutoxy)sulfonic acid

Definition

(2-acetyl-4-oxobutoxy)sulfonic acid belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group) (2-acetyl-4-oxobutoxy)sulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-Acetyl-4-oxobutoxy)sulfonate	Generator
(2-Acetyl-4-oxobutoxy)sulphonate	Generator
(2-Acetyl-4-oxobutoxy)sulphonic acid	Generator

Chemical Formula

C₆H₁₀O₆S

Average Molecular Weight

210.2

Monoisotopic Molecular Weight

210.019809216

IUPAC Name

(2-acetyl-4-oxobutoxy)sulfonic acid

Traditional Name

2-acetyl-4-oxobutoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(=O)C(COS(O)(=O)=O)CC=O

InChI Identifier

InChI=1S/C6H10O6S/c1-5(8)6(2-3-7)4-12-13(9,10)11/h3,6H,2,4H2,1H3,(H,9,10,11)

InChI Key

WRRQPMFZEXYDAB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Sulfuric acid esters

Direct Parent

Sulfuric acid monoesters

Alternative Parents

Substituents

Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Alpha-hydrogen aldehyde
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	13.7 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-0.91	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	97.74 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	42.5 m³·mol⁻¹	ChemAxon
Polarizability	18.43 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

HMDB0163722

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 (2-acetyl-4-oxobutoxy)sulfonic acid (CFc000144130)

MOL for CFc000144130 ((2-acetyl-4-oxobutoxy)sulfonic acid)

3D MOL for CFc000144130 ((2-acetyl-4-oxobutoxy)sulfonic acid)

3D SDF for CFc000144130 ((2-acetyl-4-oxobutoxy)sulfonic acid)

3D-SDF for CFc000144130 ((2-acetyl-4-oxobutoxy)sulfonic acid)

PDB for CFc000144130 ((2-acetyl-4-oxobutoxy)sulfonic acid)

3D PDB for CFc000144130 ((2-acetyl-4-oxobutoxy)sulfonic acid)

SMILES for CFc000144130 ((2-acetyl-4-oxobutoxy)sulfonic acid)

INCHI for CFc000144130 ((2-acetyl-4-oxobutoxy)sulfonic acid)

Structure for CFc000144130 ((2-acetyl-4-oxobutoxy)sulfonic acid)

3D Structure for CFc000144130 ((2-acetyl-4-oxobutoxy)sulfonic acid)