4-[(5-chloro-4-methyl-2-sulfophenyl)azo]-3-hydroxy-2-naphthalenecarboxylic acid (CHEM045365)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:10:33 UTC
Update Date2016-11-09 01:23:19 UTC
Accession NumberCHEM045365
Identification
Common Name4-[(5-chloro-4-methyl-2-sulfophenyl)azo]-3-hydroxy-2-naphthalenecarboxylic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-[(e)-2-(5-Chloro-4-methyl-2-sulfophenyl)diazen-1-yl]-3-hydroxynaphthalene-2-carboxylateGenerator
4-[(e)-2-(5-Chloro-4-methyl-2-sulphophenyl)diazen-1-yl]-3-hydroxynaphthalene-2-carboxylateGenerator
4-[(e)-2-(5-Chloro-4-methyl-2-sulphophenyl)diazen-1-yl]-3-hydroxynaphthalene-2-carboxylic acidGenerator
Chemical FormulaC18H13ClN2O6S
Average Molecular Mass420.820 g/mol
Monoisotopic Mass420.018 g/mol
CAS Registry Number5280-66-0
IUPAC Name4-[(E)-2-(5-chloro-4-methyl-2-sulfophenyl)diazen-1-yl]-3-hydroxynaphthalene-2-carboxylic acid
Traditional Name4-[(E)-2-(5-chloro-4-methyl-2-sulfophenyl)diazen-1-yl]-3-hydroxynaphthalene-2-carboxylic acid
SMILESCC1=CC(=C(C=C1Cl)\N=N\C1=C(O)C(=CC2=CC=CC=C12)C(O)=O)S(O)(=O)=O
InChI IdentifierInChI=1S/C18H13ClN2O6S/c1-9-6-15(28(25,26)27)14(8-13(9)19)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24/h2-8,22H,1H3,(H,23,24)(H,25,26,27)/b21-20+
InChI KeyLZNMMJSXOXXHFD-QZQOTICOSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalenecarboxylic acids and derivatives
Direct ParentNaphthalenecarboxylic acids
Alternative Parents
Substituents
  • 2-naphthalenecarboxylic acid
  • 2-naphthol
  • Hydroxybenzoic acid
  • Salicylic acid or derivatives
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Halobenzene
  • Toluene
  • Chlorobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Vinylogous acid
  • Azo compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Organosulfur compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organohalogen compound
  • Organochloride
  • 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 Solubility0.022 g/LALOGPS
logP1.97ALOGPS
logP3.51ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area136.62 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity106.53 m³·mol⁻¹ChemAxon
Polarizability40.11 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, Positivesplash10-0uk9-0042900000-318397e9929160a1f4ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0935300000-cd484504095b44c0ecf5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0920000000-c42ff7e23e083b19201cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gdi-0194600000-84ebf367e5925f86cb35Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1689100000-bf53d5addb4d46c014ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0930000000-03ccafad13d6bb3a013bSpectrum
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 IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available