ContaminantDB: Suplatast tosylate

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:00:09 UTC

Update Date

2016-11-09 01:15:44 UTC

Accession Number

CHEM018109

Identification

Common Name

Suplatast tosylate

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Suplatast tosylate	Kegg
IPD	Kegg
Suplatast tosylic acid	Generator
(3-{[4-(3-ethoxy-2-hydroxypropoxy)phenyl]azanidyl}-3-oxopropyl)dimethylsulfanium; 4-methylbenzene-1-sulfonate	Generator
(3-{[4-(3-ethoxy-2-hydroxypropoxy)phenyl]azanidyl}-3-oxopropyl)dimethylsulphanium; 4-methylbenzene-1-sulphonate	Generator
(3-{[4-(3-ethoxy-2-hydroxypropoxy)phenyl]azanidyl}-3-oxopropyl)dimethylsulphanium; 4-methylbenzene-1-sulphonic acid	Generator
Suplatast tosilic acid	Generator
(2-(4-(3-Ethoxy-2-hydroxypropoxy)phenylcarbamoyl)ethyl)dimethylsulfonium P-toluenesulfonate	MeSH
IPD-1151T	MeSH
IPD 1151T	MeSH

Chemical Formula

C₂₃H₃₃NO₇S₂

Average Molecular Mass

499.640 g/mol

Monoisotopic Mass

499.170 g/mol

CAS Registry Number

94055-76-2

IUPAC Name

(3-{[4-(3-ethoxy-2-hydroxypropoxy)phenyl]azanidyl}-3-oxopropyl)dimethylsulfanium; 4-methylbenzene-1-sulfonic acid

Traditional Name

(3-{[4-(3-ethoxy-2-hydroxypropoxy)phenyl]azanidyl}-3-oxopropyl)dimethylsulfanium; toluenesulfonic acid

SMILES

CC1=CC=C(C=C1)S(O)(=O)=O.CCOCC(O)COC1=CC=C([N-]C(=O)CC[S+](C)C)C=C1

InChI Identifier

InChI=1S/C16H25NO4S.C7H8O3S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,14,18H,4,9-12H2,1-3H3;2-5H,1H3,(H,8,9,10)

InChI Key

RYVJQEZJUFRANT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

p-Methylbenzenesulfonates

Alternative Parents

Substituents

P-methylbenzenesulfonate
Tosyl compound
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Phenoxy compound
Phenol ether
Alkyl aryl ether
Glycerol ether
Toluene
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Secondary alcohol
Carbene-type 1,3-dipolar compound
Organic 1,3-dipolar compound
Ether
Dialkyl ether
Carboxylic acid derivative
Alcohol
Organic salt
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Not Available

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	0.12 g/L	ALOGPS
logP	2.27	ALOGPS
logP	0.49	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.61	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	87.15 m³·mol⁻¹	ChemAxon
Polarizability	35.92 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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

71773

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

Suplatast tosylate (CHEM018109)

Structure for CHEM018109: Suplatast tosylate