ChemFOnt: Showing chemical card for 8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid (CFc000226696)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:09 UTC

Chemfont ID

CFc000226696

Molecule Identification

Common Name

8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid

Definition

8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid, also known as 1,1'-bis(4-anilino-5-naphthalenesulfonic acid) or 4,4'-bans, belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings. Based on a literature review a significant number of articles have been published on 8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonate	Generator
8-Anilino-5-(4-anilino-5-sulphonaphthalen-1-yl)naphthalene-1-sulphonate	Generator
8-Anilino-5-(4-anilino-5-sulphonaphthalen-1-yl)naphthalene-1-sulphonic acid	Generator
1,1'-Bis(4-anilino-5-naphthalenesulfonic acid)	HMDB
4,4'-BANS	HMDB
4,4'-Bis(1-anilino-8-naphthalenesulfonate)	HMDB
4,4'-Bis(8-phenylamino)naphthalene-1-sulfonate	HMDB
4,4'-Dianilino-1,1'-bisnaphthyl-5,5' disulfonic acid	HMDB
5,5'-Bis(8-(phenylamino)-1-naphthalenesulfonate)	HMDB
5,5-Bis(ans)	HMDB
Bis(1,8-anilinonaphthalenesulfonate)	HMDB
Bis-ans	HMDB

Chemical Formula

C₃₂H₂₄N₂O₆S₂

Average Molecular Weight

596.67

Monoisotopic Molecular Weight

596.107578849

IUPAC Name

4,4'-bis(phenylamino)-[1,1'-binaphthalene]-5,5'-disulfonic acid

Traditional Name

4,4'-bis(phenylamino)-[1,1'-binaphthalene]-5,5'-disulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)C1=CC=CC2=C(C=CC(NC3=CC=CC=C3)=C12)C1=C2C=CC=C(C2=C(NC2=CC=CC=C2)C=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C32H24N2O6S2/c35-41(36,37)29-15-7-13-25-23(17-19-27(31(25)29)33-21-9-3-1-4-10-21)24-18-20-28(34-22-11-5-2-6-12-22)32-26(24)14-8-16-30(32)42(38,39)40/h1-20,33-34H,(H,35,36,37)(H,38,39,40)

InChI Key

SBYQPEKNMQWJQO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Sulfonated stilbenes

Direct Parent

Sulfonated stilbenes

Alternative Parents

Substituents

Sulfonated stilbene
Naphthalene sulfonate
1-naphthalene sulfonic acid or derivatives
Naphthalene sulfonic acid or derivatives
1-naphthalene sulfonate
Naphthalene
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Aniline or substituted anilines
Monocyclic benzene moiety
Benzenoid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Secondary amine
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Organic oxygen 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	0.0011 g/L	ALOGPS
logP	1.66	ALOGPS
logP	3.9	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	0.13	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.8 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	162.31 m³·mol⁻¹	ChemAxon
Polarizability	62.53 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0247160

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

110357

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123808

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid (CFc000226696)

MOL for CFc000226696 (8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid)

3D MOL for CFc000226696 (8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid)

3D SDF for CFc000226696 (8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid)

3D-SDF for CFc000226696 (8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid)

PDB for CFc000226696 (8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid)

3D PDB for CFc000226696 (8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid)

SMILES for CFc000226696 (8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid)

INCHI for CFc000226696 (8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid)

Structure for CFc000226696 (8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid)

3D Structure for CFc000226696 (8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid)