1-Naphthalenesulfonic acid - ≥50% , CAS No.85-47-2

CAS: 85-47-2 Cat. No.: N463006 Molecular Weight: 208.23 EC Number: 201-610-1

GRADE & PURITY ≥50%

Synonyms

1-Naphthalenesulfonic acid, >50% | HT-907 | naphthalene sulfonic acid | naphthalene-1-sulfonic acid | 1-NAPHTHALENESULFONIC ACID | UNII-0SJH61WM2J | FT-0631399 | DTXSID7048033 | Naphthalene-1-Sulfonic Acid Anion | InChI=1/C10H8O3S/c11-14(12,13)10-7-3-5-8-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Mechanism of metabolism of 1-naphthalenesulfonic acid by green algaeScenedesmus obliquushas been investigated.1-Naphthalenesulfonic acid was used as template molecule to prepare new non-covalent molecularly imprinted polymer for solid-phase extraction of naphthalene sulfonates.

Specifications

Synonyms

1-Naphthalenesulfonic acid, >50% | HT-907 | naphthalene sulfonic acid | naphthalene-1-sulfonic acid | 1-NAPHTHALENESULFONIC ACID | UNII-0SJH61WM2J | FT-0631399 | DTXSID7048033 | Naphthalene-1-Sulfonic Acid Anion | InChI=1/C10H8O3S/c11-14(12, 13)10-7-3-5-8-

Specifications & Purity

≥50%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Note

remainder naphthalenesulfonic acid, sulfuric acid and water

Purity

≥50%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)O
• IUPAC Name: naphthalene-1-sulfonic acid
• InChIKey: PSZYNBSKGUBXEH-UHFFFAOYSA-N
• 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)
• Isomeric SMILES: C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)O
• Molecular Weight: 208.23
• Reaxy-Rn: 2099069
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2099069&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives
        • Level5 Naphthalene sulfonates
          • Level6 1-naphthalene sulfonates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Naphthalene sulfonates
• Direct Parent: 1-naphthalene sulfonates
• Alternative Parents: 1-naphthalene sulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Sulfonyls Organosulfonic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• 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
• Description: This compound 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.
• External Descriptors: naphthalenesulfonic acid

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Solubility: alcohol: freely soluble; diethyl ether: slightly soluble; water: freely soluble
• Molecular Weight: 208.240 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 208.019 Da
• Monoisotopic Mass: 208.019 Da
• Topological Polar Surface Area: 62.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 291.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1