ChemFOnt: Showing chemical card for (S)-3-Sulfonatolactate (CFc000040626)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:13 UTC

Chemfont ID

CFc000040626

Molecule Identification

Common Name

(S)-3-Sulfonatolactate

Definition

This compound belongs to the family of Alpha Hydroxy Acids and Derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-3-Sulfolactate	Kegg
(2S)-3-Sulfolactic acid	Generator
(2S)-3-Sulpholactate	Generator
(2S)-3-Sulpholactic acid	Generator
(S)-3-Sulfonatolactic acid	Generator
(S)-3-Sulphonatolactate	Generator
(S)-3-Sulphonatolactic acid	Generator
(S)-3-Sulfolactate	HMDB
(S)-3-Sulpholactate	HMDB
(S)-3-Sulpholactic acid	HMDB

Chemical Formula

C₃H₆O₆S

Average Molecular Weight

170.141

Monoisotopic Molecular Weight

169.988508614

IUPAC Name

(2S)-2-hydroxy-3-sulfopropanoic acid

Traditional Name

(S)-3-sulfolactic acid

CAS Registry Number

Not Available

SMILES

O[C@H](CS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m1/s1

InChI Key

CQQGIWJSICOUON-UWTATZPHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Alpha hydroxy acids and derivatives

Direct Parent

Alpha hydroxy acids and derivatives

Alternative Parents

Substituents

Alpha-hydroxy acid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Alcohol
Organosulfur compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

3-sulfolactic acid (CHEBI:16712 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0060176)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	78.9 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-1.8	ChemAxon
logS	-0.33	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	28.78 m³·mol⁻¹	ChemAxon
Polarizability	13.16 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

HMDB0060176

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

C11499

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

443233

PDB ID

Not Available

ChEBI ID

16712

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (S)-3-Sulfonatolactate (CFc000040626)

MOL for CFc000040626 ((S)-3-Sulfonatolactate)

3D MOL for CFc000040626 ((S)-3-Sulfonatolactate)

3D SDF for CFc000040626 ((S)-3-Sulfonatolactate)

3D-SDF for CFc000040626 ((S)-3-Sulfonatolactate)

PDB for CFc000040626 ((S)-3-Sulfonatolactate)

3D PDB for CFc000040626 ((S)-3-Sulfonatolactate)

SMILES for CFc000040626 ((S)-3-Sulfonatolactate)

INCHI for CFc000040626 ((S)-3-Sulfonatolactate)

Structure for CFc000040626 ((S)-3-Sulfonatolactate)

3D Structure for CFc000040626 ((S)-3-Sulfonatolactate)