Sodium 2,5-Dichlorosulfanilate - ≥99.5%(GC) , CAS No.41295-98-1

CAS: 41295-98-1 Cat. No.: S161153 Molecular Weight: 264.05 EC Number: 255-302-7 PubChem CID: 23688979

GRADE & PURITY ≥99.5%(GC)

Synonyms

Sodium 4-amino-2,5-dichlorobenzenesulfonate, AldrichCPR | 2,5-Dichloroaniline-4-sulfonic Acid Sodium Salt | sodium;4-amino-2,5-dichlorobenzenesulfonate | MFCD00068356 | Sodium 4-amino-2,5-dichlorobenzenesulfonate | 2,5-Dichlorosulfanilic acid, sodium salt

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Sodium 4-amino-2, 5-dichlorobenzenesulfonate, AldrichCPR | 2, 5-Dichloroaniline-4-sulfonic Acid Sodium Salt | sodium;4-amino-2, 5-dichlorobenzenesulfonate | MFCD00068356 | Sodium 4-amino-2, 5-dichlorobenzenesulfonate | 2, 5-Dichlorosulfanilic acid, sodium salt

Specifications & Purity

≥99.5%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥99.5%(GC)

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])Cl)N.[Na+]
• IUPAC Name: sodium;4-amino-2,5-dichlorobenzenesulfonate
• InChIKey: MOJYHTGMAPQZMC-UHFFFAOYSA-M
• INCHI: 1S/C6H5Cl2NO3S.Na/c7-3-2-6(13(10,11)12)4(8)1-5(3)9;/h1-2H,9H2,(H,10,11,12);/q;+1/p-1
• Isomeric SMILES: C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])Cl)N.[Na+]
• PubChem CID: 23688979
• Molecular Weight: 264.05
• Reaxy-Rn: 6884251

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 Dichlorobenzenes Aniline and substituted anilines Aryl chlorides Sulfonyls Organosulfonic acids Organic metal halides Primary amines Organochlorides 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 - 1,4-dichlorobenzene - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Organic alkali metal salt - Organic metal halide - Organic nitrogen compound - Amine - Primary amine - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic sodium salt - Organic 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

Chemical and Physical Properties

• Molecular Weight: 264.060 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 262.919 Da
• Monoisotopic Mass: 262.919 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 281.000
• 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: 2

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