ChemFOnt: Showing chemical card for 1,6-dihydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid (CFc000149469)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:31:19 UTC

Chemfont ID

CFc000149469

Molecule Identification

Common Name

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

Definition

1,6-dihydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid 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. Based on a literature review very few articles have been published on 1,6-dihydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,6-Dihydroxy-5-[(e)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonate	Generator
1,6-Dihydroxy-5-[(e)-2-(4-sulphophenyl)diazen-1-yl]naphthalene-2-sulphonate	Generator
1,6-Dihydroxy-5-[(e)-2-(4-sulphophenyl)diazen-1-yl]naphthalene-2-sulphonic acid	Generator

Chemical Formula

C₁₆H₁₂N₂O₈S₂

Average Molecular Weight

424.4

Monoisotopic Molecular Weight

424.003507702

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1=C(\N=N\C2=CC=C(C=C2)S(O)(=O)=O)C2=C(C=C1)C(O)=C(C=C2)S(O)(=O)=O

InChI Identifier

InChI=1S/C16H12N2O8S2/c19-13-7-5-12-11(6-8-14(16(12)20)28(24,25)26)15(13)18-17-9-1-3-10(4-2-9)27(21,22)23/h1-8,19-20H,(H,21,22,23)(H,24,25,26)/b18-17+

InChI Key

KPGNCJSITHOZIT-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 sulfonic acid or derivatives
2-naphthalene sulfonate
2-naphthol
1-naphthol
Benzenesulfonate
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Benzenesulfonyl group
1-hydroxy-4-unsubstituted benzenoid
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
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.06 g/L	ALOGPS
logP	-0.42	ALOGPS
logP	-0.44	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-3.4	ChemAxon
pKa (Strongest Basic)	-0.62	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	173.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	102.03 m³·mol⁻¹	ChemAxon
Polarizability	39.46 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

HMDB0169061

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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 1,6-dihydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid (CFc000149469)

MOL for CFc000149469 (1,6-dihydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid)

3D MOL for CFc000149469 (1,6-dihydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid)

3D SDF for CFc000149469 (1,6-dihydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid)

3D-SDF for CFc000149469 (1,6-dihydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid)

PDB for CFc000149469 (1,6-dihydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid)

3D PDB for CFc000149469 (1,6-dihydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid)

SMILES for CFc000149469 (1,6-dihydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid)

INCHI for CFc000149469 (1,6-dihydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid)

Structure for CFc000149469 (1,6-dihydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid)

3D Structure for CFc000149469 (1,6-dihydroxy-5-[(E)-2-(4-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid)