(4-methoxybiphenyl-3-yl)diazenesulfonic acid (CHEM045619)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:30:49 UTC
Update Date2016-11-09 01:23:22 UTC
Accession NumberCHEM045619
Identification
Common Name(4-methoxybiphenyl-3-yl)diazenesulfonic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(e)-N-({4-methoxy-[1,1'-biphenyl]-3-yl}imino)sulfamateGenerator
(e)-N-({4-methoxy-[1,1'-biphenyl]-3-yl}imino)sulphamateGenerator
(e)-N-({4-methoxy-[1,1'-biphenyl]-3-yl}imino)sulphamic acidGenerator
Chemical FormulaC13H12N2O4S
Average Molecular Mass292.310 g/mol
Monoisotopic Mass292.052 g/mol
CAS Registry NumberNot Available
IUPAC Name(E)-N-({4-methoxy-[1,1'-biphenyl]-3-yl}imino)sulfamic acid
Traditional Name(E)-N-({4-methoxy-[1,1'-biphenyl]-3-yl}imino)sulfamic acid
SMILESCOC1=C(C=C(C=C1)C1=CC=CC=C1)\N=N\S(O)(=O)=O
InChI IdentifierInChI=1S/C13H12N2O4S/c1-19-13-8-7-11(10-5-3-2-4-6-10)9-12(13)14-15-20(16,17)18/h2-9H,1H3,(H,16,17,18)/b15-14+
InChI KeyYOAQFEJZOIMUFQ-CCEZHUSRSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Methoxyaniline
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Organic sulfuric acid or derivatives
  • 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
  • Organooxygen compound
  • Organonitrogen compound
  • 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 Solubility0.018 g/LALOGPS
logP1.95ALOGPS
logP2.7ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)-1.8ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area88.32 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity75.49 m³·mol⁻¹ChemAxon
Polarizability28.79 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-01ot-0790000000-05c8a2f3d95c5d86c471Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03fr-0590000000-3947f7c01cf5339fc4d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-2900000000-db46caba228202b63019Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2090000000-69164b8b240736de69ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-1190000000-d11374f64dd506ac80e2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-4900000000-8ac294f68bed18437b14Spectrum
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