Record Information
Version1.0
Creation date2010-04-08 22:05:26 UTC
Update date2015-07-20 21:46:56 UTC
Primary IDFDB002601
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDisodium 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonate
DescriptionDisodium 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonate, also known as c.i. FOOD yellow 3 or FOOD yellow no.5, belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. Disodium 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonate is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number2783-94-0
Structure
Thumb
Synonyms
SynonymSource
C.I. FOOD yellow 3Kegg
FOOD Yellow no.5Kegg
Disodium 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acidGenerator
Disodium 6-hydroxy-5-[(4-sulphophenyl)azo]-2-naphthalenesulphonateGenerator
Disodium 6-hydroxy-5-[(4-sulphophenyl)azo]-2-naphthalenesulphonic acidGenerator
1351 Yellow, disodium saltbiospider
1899 Yellow, disodium saltbiospider
Acid Food Yellow 3, disodium saltbiospider
Alabaster No. 3, disodium saltbiospider
C.I. Food Yellow 3, disodium saltbiospider
Canacert sunset yellow FCF, disodium saltbiospider
Certicol sunset yellow CFS, disodium saltbiospider
Disodium 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonatemanual
FD and C Yellow No. 6, disodium saltbiospider
HD sunset yellow FCF, disodium saltbiospider
Hexacol sunset yellow FCF, disodium saltbiospider
Maple sunset yellow FCF, disodium saltbiospider
Sun yellow, disodium saltbiospider
Sunset Yellow 6, disodium saltbiospider
Twilight yellow, disodium saltbiospider
Yellow No. 6, disodium saltbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.024 g/LALOGPS
logP0.92ALOGPS
logP-0.72ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)-3.4ChemAxon
pKa (Strongest Basic)-0.59ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area159.35 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity109.48 m³·mol⁻¹ChemAxon
Polarizability37.94 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H10N2Na2O7S2
IUPAC namedisodium 6-sulfo-1-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-2-olate
InChI IdentifierInChI=1S/C16H12N2O7S2.2Na/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/b18-17+;;
InChI KeyOIQPTROHQCGFEF-QIKYXUGXSA-L
Isomeric SMILES[Na+].[Na+].OC1=CC=C2C=C(C=CC2=C1\N=N\C1=CC=C(C=C1)S([O-])(=O)=O)S([O-])(=O)=O
Average Molecular Weight452.369
Monoisotopic Molecular Weight451.972481414
Classification
Description Belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalene sulfonic acids and derivatives
Direct Parent2-naphthalene sulfonates
Alternative Parents
Substituents
  • 2-naphthalene sulfonic acid or derivatives
  • 2-naphthalene sulfonate
  • 2-naphthol
  • Benzenesulfonate
  • Benzenesulfonyl group
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Sulfonyl
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Azo compound
  • Organic alkali metal salt
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic salt
  • Organic sodium salt
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point390 oC
Boiling PointNot Available
Experimental Water Solubility190 mg/mL at 25 oCMARMION,DL (1993)
Experimental logPNot Available
Experimental pKa0.82
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
SpectraNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6093232
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30683
CRC / DFC (Dictionary of Food Compounds) IDHFM59-L:CMQ59-Z
EAFUS ID1359
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference