ChemFOnt: Showing chemical card for 2-hydroxy-2-methyl-3-(sulfooxy)propanoic acid (CFc000135209)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:08:00 UTC

Chemfont ID

CFc000135209

Molecule Identification

Common Name

2-hydroxy-2-methyl-3-(sulfooxy)propanoic acid

Definition

2-Hydroxy-2-methyl-3-(sulfooxy)propionic 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). Based on a literature review very few articles have been published on 2-Hydroxy-2-methyl-3-(sulfooxy)propionic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-2-methyl-3-(sulfooxy)propionate	Generator
2-Hydroxy-2-methyl-3-(sulphooxy)propionate	Generator
2-Hydroxy-2-methyl-3-(sulphooxy)propionic acid	Generator

Chemical Formula

C₄H₈O₇S

Average Molecular Weight

200.16

Monoisotopic Molecular Weight

199.999073772

IUPAC Name

2-hydroxy-2-methyl-3-(sulfooxy)propanoic acid

Traditional Name

2-hydroxy-2-methyl-3-(sulfooxy)propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C4H8O7S/c1-4(7,3(5)6)2-11-12(8,9)10/h7H,2H2,1H3,(H,5,6)(H,8,9,10)

InChI Key

YBOIUHMWLNQRKT-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

Alpha-hydroxy acid
Hydroxy acid
Sulfuric acid monoester
Alkyl sulfate
Sulfate-ester
Tertiary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
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	26.7 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-1	ChemAxon
logS	-0.87	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	35.09 m³·mol⁻¹	ChemAxon
Polarizability	16.13 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

HMDB0154801

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

76597571

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102575024

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-hydroxy-2-methyl-3-(sulfooxy)propanoic acid (CFc000135209)

MOL for CFc000135209 (2-hydroxy-2-methyl-3-(sulfooxy)propanoic acid)

3D MOL for CFc000135209 (2-hydroxy-2-methyl-3-(sulfooxy)propanoic acid)

3D SDF for CFc000135209 (2-hydroxy-2-methyl-3-(sulfooxy)propanoic acid)

3D-SDF for CFc000135209 (2-hydroxy-2-methyl-3-(sulfooxy)propanoic acid)

PDB for CFc000135209 (2-hydroxy-2-methyl-3-(sulfooxy)propanoic acid)

3D PDB for CFc000135209 (2-hydroxy-2-methyl-3-(sulfooxy)propanoic acid)

SMILES for CFc000135209 (2-hydroxy-2-methyl-3-(sulfooxy)propanoic acid)

INCHI for CFc000135209 (2-hydroxy-2-methyl-3-(sulfooxy)propanoic acid)

Structure for CFc000135209 (2-hydroxy-2-methyl-3-(sulfooxy)propanoic acid)

3D Structure for CFc000135209 (2-hydroxy-2-methyl-3-(sulfooxy)propanoic acid)