ContaminantDB: Benzenesulfonic acid, 4-[(2-methyl-2-propenyl)oxy]-, sodium salt

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:07:56 UTC

Update Date

2016-11-09 01:14:02 UTC

Accession Number

CHEM009609

Identification

Common Name

Benzenesulfonic acid, 4-[(2-methyl-2-propenyl)oxy]-, sodium salt

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium 4-[(2-methylprop-2-en-1-yl)oxy]benzene-1-sulfonic acid	Generator
Sodium 4-[(2-methylprop-2-en-1-yl)oxy]benzene-1-sulphonate	Generator
Sodium 4-[(2-methylprop-2-en-1-yl)oxy]benzene-1-sulphonic acid	Generator
4-Sulfophenylmethallyl ether	MeSH
4-Sulfophenylmethallyl ether, sodium salt	MeSH
SPME	MeSH

Chemical Formula

C₁₀H₁₁NaO₄S

Average Molecular Mass

250.240 g/mol

Monoisotopic Mass

250.028 g/mol

CAS Registry Number

1208-67-9

IUPAC Name

sodium 4-[(2-methylprop-2-en-1-yl)oxy]benzene-1-sulfonate

Traditional Name

sodium 4-[(2-methylprop-2-en-1-yl)oxy]benzenesulfonate

SMILES

[Na+].CC(=C)COC1=CC=C(C=C1)S([O-])(=O)=O

InChI Identifier

InChI=1S/C10H12O4S.Na/c1-8(2)7-14-9-3-5-10(6-4-9)15(11,12)13;/h3-6H,1,7H2,2H3,(H,11,12,13);/q;+1/p-1

InChI Key

QAGISKMUKULVAU-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

Benzenesulfonic acids and derivatives

Alternative Parents

Substituents

Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Phenoxy compound
Phenol ether
Alkyl aryl ether
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Ether
Organic alkali metal salt
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Organic sodium salt
Organic salt
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.69 g/L	ALOGPS
logP	1.67	ALOGPS
logP	1.97	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.47 m³·mol⁻¹	ChemAxon
Polarizability	22.33 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0udi-1290000000-b2f6b9d2fcdb6a207b7b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pba-9730000000-e307f6c82586af073c14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-071ac56d98310d3649b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-1910f772e2227c10841f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0390000000-c12750c34b4b3adaefc4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6s-9640000000-63e21174841a7bbf1656	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

71020

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

Benzenesulfonic acid, 4-[(2-methyl-2-propenyl)oxy]-, sodium salt (CHEM009609)

Structure for CHEM009609: Benzenesulfonic acid, 4-[(2-methyl-2-propenyl)oxy]-, sodium salt