ChemFOnt: Showing chemical card for 2-Naphthalenesulfonic acid (CFc000234971)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:06:16 UTC

Chemfont ID

CFc000234971

Molecule Identification

Common Name

2-Naphthalenesulfonic acid

Definition

2-NAPHTHALENESULFONIC ACID, also known as naphthalene-2-sulfonate or b-naphthalenesulphonic acid, belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. 2-NAPHTHALENESULFONIC ACID is an extremely strong acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
beta-Naphthalenesulfonic acid	ChEBI
beta-Naphthylsulfonic acid	ChEBI
Naphthalene-2-sulfonate	ChEBI
Naphthalene-2-sulphonic acid	ChEBI
b-Naphthalenesulfonate	Generator
b-Naphthalenesulfonic acid	Generator
b-Naphthalenesulphonate	Generator
b-Naphthalenesulphonic acid	Generator
beta-Naphthalenesulfonate	Generator
beta-Naphthalenesulphonate	Generator
beta-Naphthalenesulphonic acid	Generator
Β-naphthalenesulfonate	Generator
Β-naphthalenesulfonic acid	Generator
Β-naphthalenesulphonate	Generator
Β-naphthalenesulphonic acid	Generator
b-Naphthylsulfonate	Generator
b-Naphthylsulfonic acid	Generator
b-Naphthylsulphonate	Generator
b-Naphthylsulphonic acid	Generator
beta-Naphthylsulfonate	Generator
beta-Naphthylsulphonate	Generator
beta-Naphthylsulphonic acid	Generator
Β-naphthylsulfonate	Generator
Β-naphthylsulfonic acid	Generator
Β-naphthylsulphonate	Generator
Β-naphthylsulphonic acid	Generator
Naphthalene-2-sulfonic acid	Generator
Naphthalene-2-sulphonate	Generator
2-NAPHTHALENEsulfonate	Generator
2-NAPHTHALENEsulphonate	Generator
2-NAPHTHALENEsulphonic acid	Generator
2-Naphthalenesulfonic acid	ChEBI

Chemical Formula

C₁₀H₈O₃S

Average Molecular Weight

208.234

Monoisotopic Molecular Weight

208.019414812

IUPAC Name

naphthalene-2-sulfonic acid

Traditional Name

2-naphthalenesulfonic acid

CAS Registry Number

120-18-3

SMILES

OS(=O)(=O)C1=CC2=C(C=CC=C2)C=C1

InChI Identifier

InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)

InChI Key

KVBGVZZKJNLNJU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-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

2-naphthalene sulfonates

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

naphthalenesulfonic acid (CHEBI:44229 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0255446)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.33 g/L	ALOGPS
logP	-0.38	ALOGPS
logP	2.14	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	53.13 m³·mol⁻¹	ChemAxon
Polarizability	20.29 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

Not Available

DrugBank ID

DB08254

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C16202

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8420

PDB ID

Not Available

ChEBI ID

44229

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Naphthalenesulfonic acid (CFc000234971)

MOL for CFc000234971 (2-Naphthalenesulfonic acid)

3D MOL for CFc000234971 (2-Naphthalenesulfonic acid)

3D SDF for CFc000234971 (2-Naphthalenesulfonic acid)

3D-SDF for CFc000234971 (2-Naphthalenesulfonic acid)

PDB for CFc000234971 (2-Naphthalenesulfonic acid)

3D PDB for CFc000234971 (2-Naphthalenesulfonic acid)

SMILES for CFc000234971 (2-Naphthalenesulfonic acid)

INCHI for CFc000234971 (2-Naphthalenesulfonic acid)

Structure for CFc000234971 (2-Naphthalenesulfonic acid)

3D Structure for CFc000234971 (2-Naphthalenesulfonic acid)