Benzenesulfonic acid, 4-((5-methoxy-4-((4-methoxyphenyl)azo)-2-methylphenyl)azo)-, sodium salt (CHEM014251)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:26:42 UTC
Update Date2016-11-09 01:14:57 UTC
Accession NumberCHEM014251
Identification
Common NameBenzenesulfonic acid, 4-((5-methoxy-4-((4-methoxyphenyl)azo)-2-methylphenyl)azo)-, sodium salt
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Sodium 4-[(e)-2-{5-methoxy-4-[(e)-2-(4-methoxyphenyl)diazen-1-yl]-2-methylphenyl}diazen-1-yl]benzene-1-sulfonic acidGenerator
Sodium 4-[(e)-2-{5-methoxy-4-[(e)-2-(4-methoxyphenyl)diazen-1-yl]-2-methylphenyl}diazen-1-yl]benzene-1-sulphonateGenerator
Sodium 4-[(e)-2-{5-methoxy-4-[(e)-2-(4-methoxyphenyl)diazen-1-yl]-2-methylphenyl}diazen-1-yl]benzene-1-sulphonic acidGenerator
Chemical FormulaC21H19N4NaO5S
Average Molecular Mass462.460 g/mol
Monoisotopic Mass462.097 g/mol
CAS Registry Number68555-86-2
IUPAC Namesodium 4-[(E)-2-{5-methoxy-4-[(E)-2-(4-methoxyphenyl)diazen-1-yl]-2-methylphenyl}diazen-1-yl]benzene-1-sulfonate
Traditional Namesodium 4-[(E)-2-{5-methoxy-4-[(E)-2-(4-methoxyphenyl)diazen-1-yl]-2-methylphenyl}diazen-1-yl]benzenesulfonate
SMILES[Na+].COC1=CC=C(C=C1)\N=N\C1=C(OC)C=C(\N=N\C2=CC=C(C=C2)S([O-])(=O)=O)C(C)=C1
InChI IdentifierInChI=1S/C21H20N4O5S.Na/c1-14-12-20(25-23-15-4-8-17(29-2)9-5-15)21(30-3)13-19(14)24-22-16-6-10-18(11-7-16)31(26,27)28;/h4-13H,1-3H3,(H,26,27,28);/q;+1/p-1/b24-22+,25-23+;
InChI KeyDBSJKTVELUTRJM-ZDWKHXMKSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzobenzenes
Sub ClassNot Available
Direct ParentAzobenzenes
Alternative Parents
Substituents
  • Azobenzene
  • Benzenesulfonate
  • 1-sulfo,2-unsubstituted aromatic compound
  • Methoxyaniline
  • Benzenesulfonyl group
  • Arylsulfonic acid or derivatives
  • Methoxybenzene
  • Phenol ether
  • Phenoxy compound
  • Anisole
  • Alkyl aryl ether
  • Toluene
  • Monocyclic benzene moiety
  • Benzenoid
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Azo compound
  • Ether
  • Organic alkali metal salt
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic sodium salt
  • Organic salt
  • Organopnictogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0059 g/LALOGPS
logP4.7ALOGPS
logP4.15ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)-3ChemAxon
pKa (Strongest Basic)0.29ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area125.1 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity122.16 m³·mol⁻¹ChemAxon
Polarizability46.05 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0bt9-0625900000-cff6b0b919331c41d719Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0797800000-724214cc688fb30fed81Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3931000000-7d3dbc512b078cf03a18Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000900000-779db03132c7c73c2c87Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-0100900000-9a856b8c5330aeb7846aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-1930000000-b773474fbec6aa3d4071Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available