1-Naphthalenesulfonic acid, 2-[(2-hydroxy-1-naphthalenyl)azo]-, barium salt (2:1) (CHEM009323)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:02:52 UTC
Update Date2016-11-09 01:13:58 UTC
Accession NumberCHEM009323
Identification
Common Name1-Naphthalenesulfonic acid, 2-[(2-hydroxy-1-naphthalenyl)azo]-, barium salt (2:1)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Barium(2+) ion bis(2-{2-[(1E)-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}naphthalene-1-sulfonic acid)Generator
Barium(2+) ion bis(2-{2-[(1E)-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}naphthalene-1-sulphonate)Generator
Barium(2+) ion bis(2-{2-[(1E)-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}naphthalene-1-sulphonic acid)Generator
Chemical FormulaC40H26BaN4O8S2
Average Molecular Mass892.120 g/mol
Monoisotopic Mass892.024 g/mol
CAS Registry Number1103-38-4
IUPAC Namebarium(2+) ion bis(2-{2-[(1E)-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}naphthalene-1-sulfonate)
Traditional Namebarium(2+) ion bis(2-{2-[(1E)-2-oxonaphthalen-1-ylidene]hydrazin-1-yl}naphthalene-1-sulfonate)
SMILES[Ba++].[O-]S(=O)(=O)C1=C(N\N=C2\C(=O)C=CC3=CC=CC=C23)C=CC2=CC=CC=C12.[O-]S(=O)(=O)C1=C(N\N=C2\C(=O)C=CC3=CC=CC=C23)C=CC2=CC=CC=C12
InChI IdentifierInChI=1S/2C20H14N2O4S.Ba/c2*23-18-12-10-13-5-1-3-7-15(13)19(18)22-21-17-11-9-14-6-2-4-8-16(14)20(17)27(24,25)26;/h2*1-12,21H,(H,24,25,26);/q;;+2/p-2/b2*22-19+;
InChI KeyMMXGUEISHWEPDM-MLCXYKCRSA-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 sulfonate
  • 1-naphthalene sulfonic acid or derivatives
  • Arylsulfonic acid or derivatives
  • Phenylhydrazine
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Cyclic ketone
  • Ketone
  • Hydrazone
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organic zwitterion
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkNot Available
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 Solubility0.00083 g/LALOGPS
logP4.77ALOGPS
logP3.09ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)2.08ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area98.66 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity103.85 m³·mol⁻¹ChemAxon
Polarizability37.62 ųChemAxon
Number of Rings8ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
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 ID5359568
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available