Showing Compound Disodium 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonate (FDB002601)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:26 UTC

Update date

2015-07-20 21:46:56 UTC

Primary ID

FDB002601

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Disodium 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonate

Description

Disodium 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 Number

2783-94-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1351 Yellow, disodium salt	biospider
1899 Yellow, disodium salt	biospider
Acid Food Yellow 3, disodium salt	biospider
Alabaster No. 3, disodium salt	biospider
C.I. FOOD yellow 3	Kegg
C.I. Food Yellow 3, disodium salt	biospider
Canacert sunset yellow FCF, disodium salt	biospider
Certicol sunset yellow CFS, disodium salt	biospider
Disodium 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonate	manual
Disodium 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid	Generator

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Predicted Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	0.92	ALOGPS
logP	-0.72	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-3.4	ChemAxon
pKa (Strongest Basic)	-0.59	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	159.35 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.48 m³·mol⁻¹	ChemAxon
Polarizability	37.94 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C16H10N2Na2O7S2

IUPAC name

disodium 6-sulfo-1-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalen-2-olate

InChI Identifier

InChI=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 Key

OIQPTROHQCGFEF-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 Weight

452.369

Monoisotopic Molecular Weight

451.972481414

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

2-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 Framework

Aromatic homopolycyclic compounds

External Descriptors

organic molecular entity (CHEBI:82538 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	0.82
Experimental Water Solubility	190 mg/mL at 25 oC	MARMION,DL (1993)
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	390 oC
Optical Rotation	Not Available

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Spectra

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

6093232

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB30683

CRC / DFC (Dictionary of Food Compounds) ID

HFM59-L:CMQ59-Z

EAFUS ID

1359

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

No data available in table

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Disodium 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonate (FDB002601)

Structure for FDB002601 (Disodium 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonate)