ChemFOnt: Showing chemical card for 2-hydroxy-3-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1aH,7bH-naphtho[1,2-b]oxirene-6-sulfonic acid (CFc000149471)

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

CFc000149471

Molecule Identification

Common Name

2-hydroxy-3-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1aH,7bH-naphtho[1,2-b]oxirene-6-sulfonic acid

Definition

2-hydroxy-3-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1aH,7bH-naphtho[1,2-b]oxirene-6-sulfonic acid belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on 2-hydroxy-3-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1aH,7bH-naphtho[1,2-b]oxirene-6-sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-3-[(e)-2-(4-sulfophenyl)diazen-1-yl]-1ah,7BH-naphtho[1,2-b]oxirene-6-sulfonate	Generator
2-Hydroxy-3-[(e)-2-(4-sulphophenyl)diazen-1-yl]-1ah,7BH-naphtho[1,2-b]oxirene-6-sulphonate	Generator
2-Hydroxy-3-[(e)-2-(4-sulphophenyl)diazen-1-yl]-1ah,7BH-naphtho[1,2-b]oxirene-6-sulphonic acid	Generator

Chemical Formula

C₁₆H₁₂N₂O₈S₂

Average Molecular Weight

424.4

Monoisotopic Molecular Weight

424.003507702

IUPAC Name

2-hydroxy-3-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1aH,7bH-naphtho[1,2-b]oxirene-6-sulfonic acid

Traditional Name

2-hydroxy-3-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1aH,7bH-naphtho[1,2-b]oxirene-6-sulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=C(\N=N\C2=CC=C(C=C2)S(O)(=O)=O)C2=C(C=C(C=C2)S(O)(=O)=O)C2OC12

InChI Identifier

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

InChI Key

NPQNKSJIEDIXOH-ISLYRVAYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Monocyclic benzene moiety
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Azo compound
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organonitrogen compound
Organic oxide
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.078 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-2.2	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-3.1	ChemAxon
pKa (Strongest Basic)	1.71	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	166.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.22 m³·mol⁻¹	ChemAxon
Polarizability	39.32 Å³	ChemAxon
Number of Rings	4	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

HMDB0169063

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 2-hydroxy-3-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1aH,7bH-naphtho[1,2-b]oxirene-6-sulfonic acid (CFc000149471)

MOL for CFc000149471 (2-hydroxy-3-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1aH,7bH-naphtho[1,2-b]oxirene-6-sulfonic acid)

3D MOL for CFc000149471 (2-hydroxy-3-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1aH,7bH-naphtho[1,2-b]oxirene-6-sulfonic acid)

3D SDF for CFc000149471 (2-hydroxy-3-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1aH,7bH-naphtho[1,2-b]oxirene-6-sulfonic acid)

3D-SDF for CFc000149471 (2-hydroxy-3-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1aH,7bH-naphtho[1,2-b]oxirene-6-sulfonic acid)

PDB for CFc000149471 (2-hydroxy-3-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1aH,7bH-naphtho[1,2-b]oxirene-6-sulfonic acid)

3D PDB for CFc000149471 (2-hydroxy-3-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1aH,7bH-naphtho[1,2-b]oxirene-6-sulfonic acid)

SMILES for CFc000149471 (2-hydroxy-3-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1aH,7bH-naphtho[1,2-b]oxirene-6-sulfonic acid)

INCHI for CFc000149471 (2-hydroxy-3-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1aH,7bH-naphtho[1,2-b]oxirene-6-sulfonic acid)

Structure for CFc000149471 (2-hydroxy-3-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1aH,7bH-naphtho[1,2-b]oxirene-6-sulfonic acid)

3D Structure for CFc000149471 (2-hydroxy-3-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1aH,7bH-naphtho[1,2-b]oxirene-6-sulfonic acid)