Benzenesulfonic acid, 5-chloro-2-[2-(2-hydroxy-1-naphthalenyl)diazenyl]-4-methyl-, barium salt (2:1) (CHEM012572)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:58:03 UTC
Update Date2016-11-09 01:14:36 UTC
Accession NumberCHEM012572
Identification
Common NameBenzenesulfonic acid, 5-chloro-2-[2-(2-hydroxy-1-naphthalenyl)diazenyl]-4-methyl-, barium salt (2:1)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • IARC Carcinogens Group 3
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
C.I. pigment red 53Kegg
Barium(2+) ion 5-chloro-2-[(e)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-4-methylbenzene-1-sulfonate 1-[(e)-2-(4-chloro-5-methyl-2-sulfonatophenyl)diazen-1-yl]naphthalen-2-olateGenerator
Barium(2+) ion 5-chloro-2-[(e)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-4-methylbenzene-1-sulfonic acid 1-[(e)-2-(4-chloro-5-methyl-2-sulfonatophenyl)diazen-1-yl]naphthalen-2-olic acidGenerator
Barium(2+) ion 5-chloro-2-[(e)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-4-methylbenzene-1-sulphonate 1-[(e)-2-(4-chloro-5-methyl-2-sulphonatophenyl)diazen-1-yl]naphthalen-2-olateGenerator
Barium(2+) ion 5-chloro-2-[(e)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-4-methylbenzene-1-sulphonic acid 1-[(e)-2-(4-chloro-5-methyl-2-sulphonatophenyl)diazen-1-yl]naphthalen-2-olic acidGenerator
Barium(2+) ion d&c red no. 8 1-[(e)-2-(4-chloro-5-methyl-2-sulfonatophenyl)diazen-1-yl]naphthalen-2-olic acidGenerator
Barium(2+) ion d&c red no. 8 1-[(e)-2-(4-chloro-5-methyl-2-sulphonatophenyl)diazen-1-yl]naphthalen-2-olateGenerator
Barium(2+) ion d&c red no. 8 1-[(e)-2-(4-chloro-5-methyl-2-sulphonatophenyl)diazen-1-yl]naphthalen-2-olic acidGenerator
Chemical FormulaC34H24BaCl2N4O8S2
Average Molecular Mass888.930 g/mol
Monoisotopic Mass887.947 g/mol
CAS Registry Number5160-02-1
IUPAC Namebarium(2+) ion 5-chloro-2-[(E)-2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-4-methylbenzene-1-sulfonic acid 1-[(E)-2-(4-chloro-5-methyl-2-sulfonatophenyl)diazen-1-yl]naphthalen-2-olate
Traditional Namebarium(2+) ion D&C red no. 8 1-[(E)-2-(4-chloro-5-methyl-2-sulfonatophenyl)diazen-1-yl]naphthalen-2-olate
SMILES[Ba++].CC1=CC(\N=N\C2=C(O)C=CC3=CC=CC=C23)=C(C=C1Cl)S(O)(=O)=O.CC1=CC(\N=N\C2=C([O-])C=CC3=CC=CC=C23)=C(C=C1Cl)S([O-])(=O)=O
InChI IdentifierInChI=1S/2C17H13ClN2O4S.Ba/c2*1-10-8-14(16(9-13(10)18)25(22,23)24)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21;/h2*2-9,21H,1H3,(H,22,23,24);/q;;+2/p-2/b2*20-19+;
InChI KeyPOJOORKDYOPQLS-FFRZOONGSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthols and derivatives
Direct ParentNaphthols and derivatives
Alternative Parents
Substituents
  • 2-naphthol
  • P-methylbenzenesulfonate
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • Chlorobenzene
  • Halobenzene
  • Phenoxide
  • Toluene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Azo compound
  • Organic 1,3-dipolar compound
  • Organic metal halide
  • Propargyl-type 1,3-dipolar organic compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkNot Available
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 Solubility0.024 g/LALOGPS
logP4.51ALOGPS
logP3.28ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)-2.7ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area104.98 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity108.71 m³·mol⁻¹ChemAxon
Polarizability36.12 ųChemAxon
Number of Rings6ChemAxon
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 IDNot Available
Kegg Compound IDC19382
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available