7-[(E)-(4-aminophenyl)diazenyl]naphthalene-1,3,5-trisulfonic acid (CHEM045113)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:50:41 UTC
Update Date2016-11-09 01:23:17 UTC
Accession NumberCHEM045113
Identification
Common Name7-[(E)-(4-aminophenyl)diazenyl]naphthalene-1,3,5-trisulfonic acid
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
7-[2-(4-Aminophenyl)diazen-1-yl]naphthalene-1,3,5-trisulfonateGenerator
7-[2-(4-Aminophenyl)diazen-1-yl]naphthalene-1,3,5-trisulphonateGenerator
7-[2-(4-Aminophenyl)diazen-1-yl]naphthalene-1,3,5-trisulphonic acidGenerator
Chemical FormulaC16H13N3O9S3
Average Molecular Mass487.470 g/mol
Monoisotopic Mass486.981 g/mol
CAS Registry Number63661-82-5
IUPAC Name7-[2-(4-aminophenyl)diazen-1-yl]naphthalene-1,3,5-trisulfonic acid
Traditional Name7-[2-(4-aminophenyl)diazen-1-yl]naphthalene-1,3,5-trisulfonic acid
SMILESNC1=CC=C(C=C1)N=NC1=CC2=C(C=C(C=C2S(O)(=O)=O)S(O)(=O)=O)C(=C1)S(O)(=O)=O
InChI IdentifierInChI=1S/C16H13N3O9S3/c17-9-1-3-10(4-2-9)18-19-11-5-13-14(15(6-11)30(23,24)25)7-12(29(20,21)22)8-16(13)31(26,27)28/h1-8H,17H2,(H,20,21,22)(H,23,24,25)(H,26,27,28)
InChI KeyXZDOEWBFAWRCLD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalene sulfonic acids and derivatives
Direct Parent2-naphthalene sulfonates
Alternative Parents
Substituents
  • 2-naphthalene sulfonate
  • 1-naphthalene sulfonate
  • 2-naphthalene sulfonic acid or derivatives
  • 1-naphthalene sulfonic acid or derivatives
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Aniline or substituted anilines
  • Monocyclic benzene moiety
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Azo compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Solubility0.073 g/LALOGPS
logP-1.7ALOGPS
logP-2.1ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)-3.3ChemAxon
pKa (Strongest Basic)2.92ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area213.85 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity113.4 m³·mol⁻¹ChemAxon
Polarizability44.41 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-06dr-0001900000-d516b1aac2b85d176cb4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0004900000-b1fb61b1a5ccd4c770d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ti-0129000000-345bcd3cdef00e9d672bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1200900000-503b183274c7f62b5347Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-4500900000-daec0c7e891bde8edfb2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4900000000-4d236a9d731242dd9626Spectrum
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 ID11306321
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available