Sodium 4，4'-(m-tolylazanediyl)bis(butane-1-sulfonate) - ≥97% , CAS No.1044537-70-3

CAS: 1044537-70-3 Cat. No.: S733403 EC Number: 188-192-3 PubChem CID: 53396248

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-].[Na+].[Na+]
• IUPAC Name: disodium;4-[3-methyl-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate
• InChIKey: DPXDJGUFSPAFJZ-UHFFFAOYSA-L
• INCHI: 1S/C15H25NO6S2.2Na/c1-14-7-6-8-15(13-14)16(9-2-4-11-23(17,18)19)10-3-5-12-24(20,21)22;;/h6-8,13H,2-5,9-12H2,1H3,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2
• Isomeric SMILES: CC1=CC(=CC=C1)N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-].[Na+].[Na+]
• Alternate CAS: 127544-88-1
• PubChem CID: 53396248

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminotoluenes
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Sulfonyls Organosulfonic acids Alkanesulfonic acids Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dialkylarylamine - Aniline or substituted anilines - Aminotoluene - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Tertiary amine - Organic alkali metal salt - Organic nitrogen compound - Organic salt - Amine - Organosulfur compound - Organonitrogen compound - Organic oxygen compound - Organic sodium salt - Organic oxide - Hydrocarbon derivative - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and one amino group.
• 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: 423.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 423.076 Da
• Monoisotopic Mass: 423.076 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 483.000
• 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: 3

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