ChemFOnt: Showing chemical card for 2-Amino-4,8-naphthalenedisulfonic acid (CFc000224072)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:14 UTC

Chemfont ID

CFc000224072

Molecule Identification

Common Name

2-Amino-4,8-naphthalenedisulfonic acid

Definition

2-Amino-4,8-naphthalenedisulfonic acid, also known as 3-aminonaphthalene-1,5-disulfonate, belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-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 2-Amino-4,8-naphthalenedisulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4,8-naphthalenedisulfonate	Generator
2-Amino-4,8-naphthalenedisulphonate	Generator
2-Amino-4,8-naphthalenedisulphonic acid	Generator
3-Aminonaphthalene-1,5-disulfonate	HMDB
3-Aminonaphthalene-1,5-disulphonate	HMDB
3-Aminonaphthalene-1,5-disulphonic acid	HMDB

Chemical Formula

C₁₀H₉NO₆S₂

Average Molecular Weight

303.3

Monoisotopic Molecular Weight

302.987129362

IUPAC Name

3-aminonaphthalene-1,5-disulfonic acid

Traditional Name

C acid

CAS Registry Number

Not Available

SMILES

NC1=CC2=C(C=CC=C2S(O)(=O)=O)C(=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C10H9NO6S2/c11-6-4-8-7(10(5-6)19(15,16)17)2-1-3-9(8)18(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17)

InChI Key

MTJGVAJYTOXFJH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-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

1-naphthalene sulfonates

Alternative Parents

Substituents

1-naphthalene sulfonate
1-naphthalene sulfonic acid or derivatives
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Organosulfur compound
Organonitrogen compound
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.88 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-1.8	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-3.6	ChemAxon
pKa (Strongest Basic)	2.81	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	134.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	68.45 m³·mol⁻¹	ChemAxon
Polarizability	26.72 Å³	ChemAxon
Number of Rings	2	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

HMDB0244536

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8245

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8563

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Amino-4,8-naphthalenedisulfonic acid (CFc000224072)

MOL for CFc000224072 (2-Amino-4,8-naphthalenedisulfonic acid)

3D MOL for CFc000224072 (2-Amino-4,8-naphthalenedisulfonic acid)

3D SDF for CFc000224072 (2-Amino-4,8-naphthalenedisulfonic acid)

3D-SDF for CFc000224072 (2-Amino-4,8-naphthalenedisulfonic acid)

PDB for CFc000224072 (2-Amino-4,8-naphthalenedisulfonic acid)

3D PDB for CFc000224072 (2-Amino-4,8-naphthalenedisulfonic acid)

SMILES for CFc000224072 (2-Amino-4,8-naphthalenedisulfonic acid)

INCHI for CFc000224072 (2-Amino-4,8-naphthalenedisulfonic acid)

Structure for CFc000224072 (2-Amino-4,8-naphthalenedisulfonic acid)

3D Structure for CFc000224072 (2-Amino-4,8-naphthalenedisulfonic acid)