ChemFOnt: Showing chemical card for (5E)-6-Oxo-5-(phenylhydrazono)-5,6-dihydro-2-naphthalenesulfonic acid (CFc000040382)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:50 UTC

Chemfont ID

CFc000040382

Molecule Identification

Common Name

(5E)-6-Oxo-5-(phenylhydrazono)-5,6-dihydro-2-naphthalenesulfonic acid

Definition

(5E)-6-oxo-5-(phenylhydrazinylidene)naphthalene-2-sulfonic acid belongs to the family of Naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium 6-hydroxy-5-(phenylazo)-2-naphthalenesulfoniic acid	Generator
Sodium 6-hydroxy-5-(phenylazo)-2-naphthalenesulphoniate	Generator
Sodium 6-hydroxy-5-(phenylazo)-2-naphthalenesulphoniic acid	Generator
1-Phenylazo-2-naphthol-6-sulfonic acid	HMDB
Acid orange 12	HMDB
Orange RN	HMDB
(5E)-6-oxo-5-(2-Phenylhydrazin-1-ylidene)-5,6-dihydronaphthalene-2-sulfonate	HMDB
(5E)-6-oxo-5-(2-Phenylhydrazin-1-ylidene)-5,6-dihydronaphthalene-2-sulphonate	HMDB
(5E)-6-oxo-5-(2-Phenylhydrazin-1-ylidene)-5,6-dihydronaphthalene-2-sulphonic acid	HMDB
C.I. acid orange 12	HMDB

Chemical Formula

C₁₆H₁₂N₂O₄S

Average Molecular Weight

328.342

Monoisotopic Molecular Weight

328.051777572

IUPAC Name

(5E)-6-oxo-5-(2-phenylhydrazin-1-ylidene)-5,6-dihydronaphthalene-2-sulfonic acid

Traditional Name

(5E)-6-oxo-5-(2-phenylhydrazin-1-ylidene)naphthalene-2-sulfonic acid

CAS Registry Number

1934-20-9

SMILES

OS(=O)(=O)C1=CC=C2C(C=CC(=O)\C2=N\NC2=CC=CC=C2)=C1

InChI Identifier

InChI=1S/C16H12N2O4S/c19-15-9-6-11-10-13(23(20,21)22)7-8-14(11)16(15)18-17-12-4-2-1-3-5-12/h1-10,17H,(H,20,21,22)/b18-16+

InChI Key

RWZPEBJPWGVNIQ-FBMGVBCBSA-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
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Phenylhydrazine
Monocyclic benzene moiety
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Organosulfonic acid
Ketone
Cyclic ketone
Hydrazone
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059913)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.044 g/L	ALOGPS
logP	1.26	ALOGPS
logP	2.1	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	-2.7	ChemAxon
pKa (Strongest Basic)	1.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	88.53 m³·mol⁻¹	ChemAxon
Polarizability	32.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0032902

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4583099

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5473485

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (5E)-6-Oxo-5-(phenylhydrazono)-5,6-dihydro-2-naphthalenesulfonic acid (CFc000040382)

MOL for CFc000040382 ((5E)-6-Oxo-5-(phenylhydrazono)-5,6-dihydro-2-naphthalenesulfonic acid)

3D MOL for CFc000040382 ((5E)-6-Oxo-5-(phenylhydrazono)-5,6-dihydro-2-naphthalenesulfonic acid)

3D SDF for CFc000040382 ((5E)-6-Oxo-5-(phenylhydrazono)-5,6-dihydro-2-naphthalenesulfonic acid)

3D-SDF for CFc000040382 ((5E)-6-Oxo-5-(phenylhydrazono)-5,6-dihydro-2-naphthalenesulfonic acid)

PDB for CFc000040382 ((5E)-6-Oxo-5-(phenylhydrazono)-5,6-dihydro-2-naphthalenesulfonic acid)

3D PDB for CFc000040382 ((5E)-6-Oxo-5-(phenylhydrazono)-5,6-dihydro-2-naphthalenesulfonic acid)

SMILES for CFc000040382 ((5E)-6-Oxo-5-(phenylhydrazono)-5,6-dihydro-2-naphthalenesulfonic acid)

INCHI for CFc000040382 ((5E)-6-Oxo-5-(phenylhydrazono)-5,6-dihydro-2-naphthalenesulfonic acid)

Structure for CFc000040382 ((5E)-6-Oxo-5-(phenylhydrazono)-5,6-dihydro-2-naphthalenesulfonic acid)

3D Structure for CFc000040382 ((5E)-6-Oxo-5-(phenylhydrazono)-5,6-dihydro-2-naphthalenesulfonic acid)