6-hydroxy-5-[(2-methoxy-4-sulfo-m-tolyl)azo]naphthalene-2-sulfonic acid (CHEM045460)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:18:37 UTC
Update Date2016-11-09 01:23:21 UTC
Accession NumberCHEM045460
Identification
Common Name6-hydroxy-5-[(2-methoxy-4-sulfo-m-tolyl)azo]naphthalene-2-sulfonic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(5E)-5-[2-(2-Methoxy-5-methyl-4-sulfophenyl)hydrazin-1-ylidene]-6-oxo-5,6-dihydronaphthalene-2-sulfonateGenerator
(5E)-5-[2-(2-Methoxy-5-methyl-4-sulphophenyl)hydrazin-1-ylidene]-6-oxo-5,6-dihydronaphthalene-2-sulphonateGenerator
(5E)-5-[2-(2-Methoxy-5-methyl-4-sulphophenyl)hydrazin-1-ylidene]-6-oxo-5,6-dihydronaphthalene-2-sulphonic acidGenerator
Chemical FormulaC18H16N2O8S2
Average Molecular Mass452.450 g/mol
Monoisotopic Mass452.035 g/mol
CAS Registry NumberNot Available
IUPAC Name(5E)-5-[2-(2-methoxy-5-methyl-4-sulfophenyl)hydrazin-1-ylidene]-6-oxo-5,6-dihydronaphthalene-2-sulfonic acid
Traditional Name(5E)-5-[2-(2-methoxy-5-methyl-4-sulfophenyl)hydrazin-1-ylidene]-6-oxonaphthalene-2-sulfonic acid
SMILESCOC1=CC(=C(C)C=C1N\N=C1\C(=O)C=CC2=CC(=CC=C12)S(O)(=O)=O)S(O)(=O)=O
InChI IdentifierInChI=1S/C18H16N2O8S2/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21/h3-9,19H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-18+
InChI KeySNPXTALWZJMVRO-CZIZESTLSA-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
  • Naphthalene
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • Methoxyaniline
  • 1-sulfo,2-unsubstituted aromatic compound
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Phenylhydrazine
  • Alkyl aryl ether
  • Toluene
  • Monocyclic benzene moiety
  • Sulfonyl
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Cyclic ketone
  • Ketone
  • Hydrazone
  • Ether
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • 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 Solubility0.044 g/LALOGPS
logP-0.01ALOGPS
logP-0.37ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)-2.9ChemAxon
pKa (Strongest Basic)1.41ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area159.43 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity110.65 m³·mol⁻¹ChemAxon
Polarizability42.92 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, Positivesplash10-0udr-0021900000-6b6c4904354d0e079f25Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bt9-1970000000-3d5ff6ea42b16cd1e1b6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059i-2973000000-d42091c1dc1b0390a3f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0041900000-76a9f6f55ea7fe3e6ac6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ue9-3095800000-ba01b03f8e67a7967e18Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9360000000-f34f73a6d74421a58819Spectrum
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 ID6850815
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available