ChemFOnt: Showing chemical card for 1-Naphthalenesulfonic acid (CFc000223491)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:45:11 UTC

Chemfont ID

CFc000223491

Molecule Identification

Common Name

1-Naphthalenesulfonic acid

Definition

naphthalene-1-sulfonic acid, also known as 1-naphthalenesulfonate, 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. naphthalene-1-sulfonic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on naphthalene-1-sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Naphthalenesulfonic acid	ChEBI
alpha-Naphthalenesulfonic acid	ChEBI
Naphthalene-1-sulfonate	ChEBI
Naphthalene-1-sulphonic acid	ChEBI
1-Naphthalenesulfonate	Generator
1-Naphthalenesulphonate	Generator
1-Naphthalenesulphonic acid	Generator
a-Naphthalenesulfonate	Generator
a-Naphthalenesulfonic acid	Generator
a-Naphthalenesulphonate	Generator
a-Naphthalenesulphonic acid	Generator
alpha-Naphthalenesulfonate	Generator
alpha-Naphthalenesulphonate	Generator
alpha-Naphthalenesulphonic acid	Generator
Α-naphthalenesulfonate	Generator
Α-naphthalenesulfonic acid	Generator
Α-naphthalenesulphonate	Generator
Α-naphthalenesulphonic acid	Generator
Naphthalene-1-sulphonate	Generator
1-Naphthalenemonosulfonate	MeSH

Chemical Formula

C₁₀H₈O₃S

Average Molecular Weight

208.23

Monoisotopic Molecular Weight

208.019415292

IUPAC Name

naphthalene-1-sulfonic acid

Traditional Name

α-naphthalenesulfonic acid

CAS Registry Number

85-47-2

SMILES

OS(=O)(=O)C1=CC=CC2=CC=CC=C12

InChI Identifier

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

InChI Key

PSZYNBSKGUBXEH-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-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:30895 )

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	0.4 g/L	ALOGPS
logP	-0.13	ALOGPS
logP	2.14	ChemAxon
logS	-2.7	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	19.9 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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00033177

Chemspider ID

6553

KEGG Compound ID

C16201

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Naphthalene-1-sulfonic acid

METLIN ID

Not Available

PubChem Compound

6812

PDB ID

Not Available

ChEBI ID

30895

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-Naphthalenesulfonic acid (CFc000223491)

MOL for CFc000223491 (1-Naphthalenesulfonic acid)

3D MOL for CFc000223491 (1-Naphthalenesulfonic acid)

3D SDF for CFc000223491 (1-Naphthalenesulfonic acid)

3D-SDF for CFc000223491 (1-Naphthalenesulfonic acid)

PDB for CFc000223491 (1-Naphthalenesulfonic acid)

3D PDB for CFc000223491 (1-Naphthalenesulfonic acid)

SMILES for CFc000223491 (1-Naphthalenesulfonic acid)

INCHI for CFc000223491 (1-Naphthalenesulfonic acid)

Structure for CFc000223491 (1-Naphthalenesulfonic acid)

3D Structure for CFc000223491 (1-Naphthalenesulfonic acid)