ChemFOnt: Showing chemical card for 6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid (CFc000015101)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:04:08 UTC

Chemfont ID

CFc000015101

Molecule Identification

Common Name

6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid

Definition

Yellow food dye used in cereals, bakery products, sweets, snack foods, ice cream, drinks and canned fish.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonate	Generator
6-Hydroxy-5-[(4-sulphophenyl)azo]-2-naphthalenesulphonate	Generator
6-Hydroxy-5-[(4-sulphophenyl)azo]-2-naphthalenesulphonic acid	Generator
1-(P-Sulfophenylazo)-2-naphthol-6-sulfonic acid	HMDB
C.I. 15985	HMDB
C.I. FOOD yellow 3, 8ci	HMDB
C.I. FOOD yellow 3, free acid	HMDB
e110	HMDB
FD And C yellow no. 6	HMDB
FOOD Yellow no. 5	HMDB
Sunset yellow FCF	HMDB
6-Hydroxy-5-[(e)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonate	Generator
6-Hydroxy-5-[(e)-2-(4-sulphophenyl)diazen-1-yl]naphthalene-2-sulphonate	Generator
6-Hydroxy-5-[(e)-2-(4-sulphophenyl)diazen-1-yl]naphthalene-2-sulphonic acid	Generator

Chemical Formula

C₁₆H₁₂N₂O₇S₂

Average Molecular Weight

408.406

Monoisotopic Molecular Weight

408.008592128

IUPAC Name

6-hydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid

Traditional Name

6-hydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid

CAS Registry Number

5859-11-0

SMILES

OC1=CC=C2C=C(C=CC2=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C16H12N2O7S2/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)/b18-17+

InChI Key

KEYWXKLGZZGHMT-ISLYRVAYSA-N

Chemical Taxonomy

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 sulfonate
2-naphthalene sulfonic acid or derivatives
2-naphthol
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic sulfonic acid or derivatives
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Azo compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
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

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034022)
Cytoplasm (HMDB: HMDB0034022)

Source

Exogenous

Exogenous (HMDB: HMDB0034022)

Food

Food (HMDB: HMDB0034022)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034022)

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Dye (HMDB: HMDB0034022)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	-0.55	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	3	ChemAxon
Polar Surface Area	153.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	100.05 m³·mol⁻¹	ChemAxon
Polarizability	38.94 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

External Links

HMDB ID

HMDB0034022

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012260

KNApSAcK ID

Not Available

Chemspider ID

10617609

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid (CFc000015101)

MOL for CFc000015101 (6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid)

3D MOL for CFc000015101 (6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid)

3D SDF for CFc000015101 (6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid)

3D-SDF for CFc000015101 (6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid)

PDB for CFc000015101 (6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid)

3D PDB for CFc000015101 (6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid)

SMILES for CFc000015101 (6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid)

INCHI for CFc000015101 (6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid)

Structure for CFc000015101 (6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid)

3D Structure for CFc000015101 (6-Hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonic acid)