Benzenesulfonic acid, 3,3'-[carbonylbis[imino(3-methoxy-4,1-phenylene)azo]]bis-, disodium salt (CHEM009002)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:56:32 UTC
Update Date2016-11-09 01:13:54 UTC
Accession NumberCHEM009002
Identification
Common NameBenzenesulfonic acid, 3,3'-[carbonylbis[imino(3-methoxy-4,1-phenylene)azo]]bis-, disodium salt
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Disodium N-{2-methoxy-4-[2-(3-sulfonatophenyl)diazen-1-yl]phenyl}-1-({2-methoxy-4-[2-(3-sulfophenyl)diazen-1-yl]phenyl}amino)methanecarboximidic acidGenerator
Disodium N-{2-methoxy-4-[2-(3-sulphonatophenyl)diazen-1-yl]phenyl}-1-({2-methoxy-4-[2-(3-sulphophenyl)diazen-1-yl]phenyl}amino)methanecarboximidateGenerator
Disodium N-{2-methoxy-4-[2-(3-sulphonatophenyl)diazen-1-yl]phenyl}-1-({2-methoxy-4-[2-(3-sulphophenyl)diazen-1-yl]phenyl}amino)methanecarboximidic acidGenerator
Chemical FormulaC27H22N6Na2O9S2
Average Molecular Mass684.610 g/mol
Monoisotopic Mass684.069 g/mol
CAS Registry Number10114-86-0
IUPAC Namedisodium N-{2-methoxy-4-[2-(3-sulfonatophenyl)diazen-1-yl]phenyl}-1-({2-methoxy-4-[2-(3-sulfophenyl)diazen-1-yl]phenyl}amino)methanecarboximidate
Traditional Namedisodium N-{2-methoxy-4-[2-(3-sulfonatophenyl)diazen-1-yl]phenyl}-1-({2-methoxy-4-[2-(3-sulfophenyl)diazen-1-yl]phenyl}amino)methanecarboximidate
SMILES[Na+].[Na+].COC1=C(NC([O-])=NC2=C(OC)C=C(C=C2)N=NC2=CC(=CC=C2)S([O-])(=O)=O)C=CC(=C1)N=NC1=CC(=CC=C1)S(O)(=O)=O
InChI IdentifierInChI=1S/C27H24N6O9S2.2Na/c1-41-25-15-19(32-30-17-5-3-7-21(13-17)43(35,36)37)9-11-23(25)28-27(34)29-24-12-10-20(16-26(24)42-2)33-31-18-6-4-8-22(14-18)44(38,39)40;;/h3-16H,1-2H3,(H2,28,29,34)(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2
InChI KeyMFZGSFUTGDGCSC-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzobenzenes
Sub ClassNot Available
Direct ParentAzobenzenes
Alternative Parents
Substituents
  • Azobenzene
  • Benzenesulfonate
  • N-phenylurea
  • Benzenesulfonyl group
  • Methoxyaniline
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Urea
  • Carbonic acid derivative
  • Azo compound
  • Organic alkali metal salt
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic sodium salt
  • Organic salt
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.011 g/LALOGPS
logP3.3ALOGPS
logP4.91ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)-3.4ChemAxon
pKa (Strongest Basic)4.73ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area226.92 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity179.05 m³·mol⁻¹ChemAxon
Polarizability63.2 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0001009000-1b1f62a89ff245dcf725Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001r-0137009000-3209d62c90fd95e4d9a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0981000000-4829a057fae198caec51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000009000-f6e676623e1a4faf6c06Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000009000-f6e676623e1a4faf6c06Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0000009000-f6e676623e1a4faf6c06Spectrum
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