Benzenesulfonic acid, 5-chloro-4-ethyl-2-[(2-hydroxy-1-naphthalenyl)azo]-, barium salt (2:1) (CHEM013683)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:16:43 UTC
Update Date2016-11-09 01:14:50 UTC
Accession NumberCHEM013683
Identification
Common NameBenzenesulfonic acid, 5-chloro-4-ethyl-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
5-Chloro-4-ethyl-2-{2-[(1E)-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}benzene-1-sulfonateGenerator
5-Chloro-4-ethyl-2-{2-[(1E)-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}benzene-1-sulphonateGenerator
5-Chloro-4-ethyl-2-{2-[(1E)-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}benzene-1-sulphonic acidGenerator
Chemical FormulaC18H15ClN2O4S
Average Molecular Mass390.840 g/mol
Monoisotopic Mass390.044 g/mol
CAS Registry Number67801-01-8
IUPAC Name5-chloro-4-ethyl-2-{2-[(1E)-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}benzene-1-sulfonic acid
Traditional Name5-chloro-4-ethyl-2-{2-[(1E)-2-oxonaphthalen-1-ylidene]hydrazin-1-yl}benzenesulfonic acid
SMILESCCC1=CC(N\N=C2\C(=O)C=CC3=CC=CC=C23)=C(C=C1Cl)S(O)(=O)=O
InChI IdentifierInChI=1S/C18H15ClN2O4S/c1-2-11-9-15(17(10-14(11)19)26(23,24)25)20-21-18-13-6-4-3-5-12(13)7-8-16(18)22/h3-10,20H,2H2,1H3,(H,23,24,25)/b21-18+
InChI KeyYQVHUYMBOIMLTF-DYTRJAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Benzenesulfonate
  • Naphthalene
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Phenylhydrazine
  • Halobenzene
  • Chlorobenzene
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • 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
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • 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 Solubility0.0065 g/LALOGPS
logP2.14ALOGPS
logP3.66ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)1.61ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area95.83 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity102.97 m³·mol⁻¹ChemAxon
Polarizability38.27 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0029000000-7d7cdcca6b0633af1083Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-2900000000-1b02ec18415bebb693d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1910000000-0bb082b5cd83e5bcfbaeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0319000000-28404080abc98028786bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-1905000000-adc5722aec36dc5098b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pc0-2910000000-851a642010a5c04ee696Spectrum
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 ID6914144
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available