ChemFOnt: Showing chemical card for 1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso- (CFc000224803)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:37 UTC

Chemfont ID

CFc000224803

Molecule Identification

Common Name

1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso-

Definition

1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso- 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 1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₇NO₅S

Average Molecular Weight

253.23

Monoisotopic Molecular Weight

253.004493503

IUPAC Name

4-hydroxy-3-nitrosonaphthalene-1-sulfonic acid

Traditional Name

4-hydroxy-3-nitrosonaphthalene-1-sulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=C(C=C(C2=CC=CC=C12)S(O)(=O)=O)N=O

InChI Identifier

InChI=1S/C10H7NO5S/c12-10-7-4-2-1-3-6(7)9(17(14,15)16)5-8(10)11-13/h1-5,12H,(H,14,15,16)

InChI Key

GASPSNIEUBWWJU-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
1-naphthol
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Organosulfonic acid
Organic nitroso compound
C-nitroso compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen 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	0.61 g/L	ALOGPS
logP	0.09	ALOGPS
logP	-0.25	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-3.1	ChemAxon
pKa (Strongest Basic)	-0.22	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	104.03 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	60.68 m³·mol⁻¹	ChemAxon
Polarizability	22.4 Å³	ChemAxon
Number of Rings	2	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

HMDB0245267

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

69681

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

77257

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso- (CFc000224803)

MOL for CFc000224803 (1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso-)

3D MOL for CFc000224803 (1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso-)

3D SDF for CFc000224803 (1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso-)

3D-SDF for CFc000224803 (1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso-)

PDB for CFc000224803 (1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso-)

3D PDB for CFc000224803 (1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso-)

SMILES for CFc000224803 (1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso-)

INCHI for CFc000224803 (1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso-)

Structure for CFc000224803 (1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso-)

3D Structure for CFc000224803 (1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso-)