Benzenesulfonic acid, 2-amino-5-[(4-sulfophenyl)azo]- (CHEM008988)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:56:13 UTC
Update Date2016-11-09 01:13:54 UTC
Accession NumberCHEM008988
Identification
Common NameBenzenesulfonic acid, 2-amino-5-[(4-sulfophenyl)azo]-
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Amino-5-[2-(4-sulfophenyl)diazen-1-yl]benzene-1-sulfonateGenerator
2-Amino-5-[2-(4-sulphophenyl)diazen-1-yl]benzene-1-sulphonateGenerator
2-Amino-5-[2-(4-sulphophenyl)diazen-1-yl]benzene-1-sulphonic acidGenerator
4-Aminoazobenzene-3,4'-disulfonateGenerator
4-Aminoazobenzene-3,4'-disulphonateGenerator
4-Aminoazobenzene-3,4'-disulphonic acidGenerator
Chemical FormulaC12H11N3O6S2
Average Molecular Mass357.360 g/mol
Monoisotopic Mass357.009 g/mol
CAS Registry Number101-50-8
IUPAC Name2-amino-5-[2-(4-sulfophenyl)diazen-1-yl]benzene-1-sulfonic acid
Traditional Name2-amino-5-[2-(4-sulfophenyl)diazen-1-yl]benzenesulfonic acid
SMILESNC1=C(C=C(C=C1)N=NC1=CC=C(C=C1)S(O)(=O)=O)S(O)(=O)=O
InChI IdentifierInChI=1S/C12H11N3O6S2/c13-11-6-3-9(7-12(11)23(19,20)21)15-14-8-1-4-10(5-2-8)22(16,17)18/h1-7H,13H2,(H,16,17,18)(H,19,20,21)
InChI KeyDCYBHNIOTZBCFS-UHFFFAOYSA-N
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
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Aniline or substituted anilines
  • Benzenoid
  • Monocyclic benzene moiety
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Azo compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Amine
  • 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 Solubility0.08 g/LALOGPS
logP-1.4ALOGPS
logP-0.59ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)-4.5ChemAxon
pKa (Strongest Basic)1.37ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area159.48 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity86.32 m³·mol⁻¹ChemAxon
Polarizability32.93 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-44b0ce0858527f2f5849Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-0169000000-aed14e6e153f5c753ae5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01q9-3970000000-4b55eea218b22ab98475Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0029000000-84108c3f1189504c1ac5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0395000000-8afe1e3490c6f59c3622Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-0291000000-83e6b1514777060a8228Spectrum
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 ID60996
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available