1-Naphthalenesulfonic acid, 4-hydroxy-3-[2-(4-sulfo-1-naphthalenyl)diazenyl]-, sodium salt (1:2) (CHEM011990)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:48:01 UTC
Update Date2016-11-09 01:14:29 UTC
Accession NumberCHEM011990
Identification
Common Name1-Naphthalenesulfonic acid, 4-hydroxy-3-[2-(4-sulfo-1-naphthalenyl)diazenyl]-, sodium salt (1:2)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
  • HPV EPA Chemicals
  • IARC Carcinogens Group 3
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
AzorubinKegg
C.I. acid red 14Kegg
Disodium 4-sulfO-2-[(e)-2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalen-1-olic acidGenerator
Disodium 4-sulphO-2-[(e)-2-(4-sulphonatonaphthalen-1-yl)diazen-1-yl]naphthalen-1-olateGenerator
Disodium 4-sulphO-2-[(e)-2-(4-sulphonatonaphthalen-1-yl)diazen-1-yl]naphthalen-1-olic acidGenerator
Chemical FormulaC20H12N2Na2O7S2
Average Molecular Mass502.420 g/mol
Monoisotopic Mass501.988 g/mol
CAS Registry Number3567-69-9
IUPAC Namedisodium 4-sulfo-2-[(E)-2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalen-1-olate
Traditional Namedisodium 4-sulfo-2-[(E)-2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalen-1-olate
SMILES[Na+].[Na+].OS(=O)(=O)C1=CC(\N=N\C2=CC=C(C3=CC=CC=C23)S([O-])(=O)=O)=C([O-])C2=CC=CC=C12
InChI IdentifierInChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
InChI KeyYSVBPNGJESBVRM-ZPZFBZIMSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-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 Parent1-naphthalene sulfonates
Alternative Parents
Substituents
  • 1-naphthalene sulfonic acid or derivatives
  • 1-naphthalene sulfonate
  • 1-naphthol
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Azo compound
  • Organic alkali metal salt
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic sodium salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic salt
  • Organic nitrogen compound
  • Organic oxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
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 Solubility0.0097 g/LALOGPS
logP1.37ALOGPS
logP0.49ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)-3.2ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area159.35 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity125.93 m³·mol⁻¹ChemAxon
Polarizability43.53 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
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, Positivesplash10-0w29-0000690000-8132965911d181ac1a78Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w29-0000890000-9ee2bcb462cd29bf9f42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0090300000-dc2eec9feb346247c336Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000090000-00db7f7bd003b403b891Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000090000-00db7f7bd003b403b891Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0000090000-00db7f7bd003b403b891Spectrum
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 IDC19358
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available