Sodium 4-Hydroxybenzenesulfonate Dihydrate - ≥98%(HPLC)(T) , CAS No.10580-19-5

CAS: 10580-19-5 Cat. No.: S161115 Molecular Weight: 232.18 Beilstein Registry Number: 3803250 EC Number: 678-807-8 PubChem CID: 23666329

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

Sodium4-hydroxybenzenesulfonatedihydrate | AS-81438 | sodium 4-hydroxybenzene-1-sulfonate dihydrate | SULPHOCARBOLATE SODIUM | 3-Pyridinecarboxylic acid, {2-[(3-chloro-2-methylphenyl)amino]-} | Phenolsulphonate sodium [USP] | Sodium 4-hydroxybenzenesulfon

Storage

Room temperature

Shipped In

Normal

Overview

Sodium 4-hydroxybenzenesulfonate dihydrate has been used in the preparation of: . series of layered divalent transition metal benzenesulfonates . luminescent ladder-like lanthanide coordination polymers of 4-hydroxybenzenesulfonate . new polynorbornene ionomers bearing fluorinated pendant benzenesulfonate groups

Specifications

Synonyms

Sodium4-hydroxybenzenesulfonatedihydrate | AS-81438 | sodium 4-hydroxybenzene-1-sulfonate dihydrate | SULPHOCARBOLATE SODIUM | 3-Pyridinecarboxylic acid, {2-[(3-chloro-2-methylphenyl)amino]-} | Phenolsulphonate sodium [USP] | Sodium 4-hydroxybenzenesulfon

Specifications & Purity

≥98%(HPLC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)(T)

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1O)S(=O)(=O)[O-].O.O.[Na+]
• IUPAC Name: sodium;4-hydroxybenzenesulfonate;dihydrate
• InChIKey: SXONATFNYJWFNK-UHFFFAOYSA-M
• INCHI: 1S/C6H6O4S.Na.2H2O/c7-5-1-3-6(4-2-5)11(8,9)10;;;/h1-4,7H,(H,8,9,10);;2*1H2/q;+1;;/p-1
• Isomeric SMILES: C1=CC(=CC=C1O)S(=O)(=O)[O-].O.O.[Na+]
• WGK Germany: 3
• PubChem CID: 23666329
• Molecular Weight: 232.18
• Beilstein: 3803250
• Reaxy-Rn: 4040891

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonic acids and derivatives
• Alternative Parents: Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds 1-hydroxy-2-unsubstituted benzenoids Sulfonyls Organosulfonic acids Organooxygen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Organic alkali metal salt - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Organic salt - Organic sodium salt - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
• External Descriptors: Not available

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 232.190 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 232.002 Da
• Monoisotopic Mass: 232.002 Da
• Topological Polar Surface Area: 87.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 212.000
• 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: 4

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