ChemFOnt: Showing chemical card for 2-(sulfooxy)propanoic acid (CFc000136163)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:09:32 UTC

Chemfont ID

CFc000136163

Molecule Identification

Common Name

2-(sulfooxy)propanoic acid

Definition

2-O-sulfolactic acid, also known as 2-O-sulfolactate, 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-O-sulfolactic acid is an extremely strong acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-O-Sulfolactate	Generator
2-O-Sulpholactate	Generator
2-O-Sulpholactic acid	Generator

Chemical Formula

C₃H₆O₆S

Average Molecular Weight

170.14

Monoisotopic Molecular Weight

169.988509087

IUPAC Name

2-(sulfooxy)propanoic acid

Traditional Name

2-O-sulfolactic acid

CAS Registry Number

Not Available

SMILES

CC(OS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)

InChI Key

CSRZVBCXQYEYKY-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
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

carboxyalkyl sulfate (CHEBI:48289 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	22.2 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-0.42	ChemAxon
logS	-0.88	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	28.83 m³·mol⁻¹	ChemAxon
Polarizability	13.13 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

HMDB0155755

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

4477331

PDB ID

Not Available

ChEBI ID

48289

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(sulfooxy)propanoic acid (CFc000136163)

MOL for CFc000136163 (2-(sulfooxy)propanoic acid)

3D MOL for CFc000136163 (2-(sulfooxy)propanoic acid)

3D SDF for CFc000136163 (2-(sulfooxy)propanoic acid)

3D-SDF for CFc000136163 (2-(sulfooxy)propanoic acid)

PDB for CFc000136163 (2-(sulfooxy)propanoic acid)

3D PDB for CFc000136163 (2-(sulfooxy)propanoic acid)

SMILES for CFc000136163 (2-(sulfooxy)propanoic acid)

INCHI for CFc000136163 (2-(sulfooxy)propanoic acid)

Structure for CFc000136163 (2-(sulfooxy)propanoic acid)

3D Structure for CFc000136163 (2-(sulfooxy)propanoic acid)