ContaminantDB: 1-Propanesulfonic acid, 2-hydroxy-3-(2-propenyloxy)-, monosodium salt

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:58:54 UTC

Update Date

2016-11-09 01:14:37 UTC

Accession Number

CHEM012622

Identification

Common Name

1-Propanesulfonic acid, 2-hydroxy-3-(2-propenyloxy)-, monosodium salt

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium 2-hydroxy-3-(prop-2-en-1-yloxy)propane-1-sulfonic acid	Generator
Sodium 2-hydroxy-3-(prop-2-en-1-yloxy)propane-1-sulphonate	Generator
Sodium 2-hydroxy-3-(prop-2-en-1-yloxy)propane-1-sulphonic acid	Generator

Chemical Formula

C₆H₁₁NaO₅S

Average Molecular Mass

218.200 g/mol

Monoisotopic Mass

218.022 g/mol

CAS Registry Number

52556-42-0

IUPAC Name

sodium 2-hydroxy-3-(prop-2-en-1-yloxy)propane-1-sulfonate

Traditional Name

sodium 2-hydroxy-3-(prop-2-en-1-yloxy)propane-1-sulfonate

SMILES

[Na+].OC(COCC=C)CS([O-])(=O)=O

InChI Identifier

InChI=1S/C6H12O5S.Na/c1-2-3-11-4-6(7)5-12(8,9)10;/h2,6-7H,1,3-5H2,(H,8,9,10);/q;+1/p-1

InChI Key

CJGJYOBXQLCLRG-UHFFFAOYSA-M

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

Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Secondary alcohol
Dialkyl ether
Ether
Organic alkali metal salt
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Alcohol
Organic salt
Organic sodium salt
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	33.4 g/L	ALOGPS
logP	-0.3	ALOGPS
logP	-0.75	ChemAxon
logS	-0.81	ALOGPS
pKa (Strongest Acidic)	-0.97	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	86.66 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	41.7 m³·mol⁻¹	ChemAxon
Polarizability	18.05 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-016r-7970000000-11bd2c2b52bcd58341f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-9300000000-61bf44684a6c1a8a74ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-8c91a21f7e47c9d8b6d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00o0-9870000000-454303619b144db6fafe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06v3-9510000000-2c5978c3258ed65728e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4r-9100000000-76cfd7963bbf70695a4b	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

103657

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1-Propanesulfonic acid, 2-hydroxy-3-(2-propenyloxy)-, monosodium salt (CHEM012622)

Structure for CHEM012622: 1-Propanesulfonic acid, 2-hydroxy-3-(2-propenyloxy)-, monosodium salt