4-Amino-4'-nitrostilbene-2,2'-disulfonic acid - ≥95% , CAS No.119-72-2

CAS: 119-72-2 Cat. No.: A1071222 Número EC: 204-346-5 PubChem CID: 5473847

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1N)S(=O)(=O)O)C=CC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O
• IUPAC Name: 5-amino-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
• InChIKey: GHBWBMDGBCKAQU-OWOJBTEDSA-N
• INCHI: 1S/C14H12N2O8S2/c15-11-5-3-9(13(7-11)25(19,20)21)1-2-10-4-6-12(16(17)18)8-14(10)26(22,23)24/h1-8H,15H2,(H,19,20,21)(H,22,23,24)/b2-1+
• Isómeros SMILES: C1=CC(=C(C=C1N)S(=O)(=O)O)/C=C/C2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O
• CAS alternativo: 119-72-2
• PubChem CID: 5473847

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Stilbenes
      • Subclass Sulfonated stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Stilbenes
• Subclass: Sulfonated stilbenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfonated stilbenes
• Alternative Parents: Benzenesulfonic acids and derivatives Nitrobenzenes Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Styrenes Nitroaromatic compounds Aniline and substituted anilines Sulfonyls Organosulfonic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfonated stilbene - Benzenesulfonate - Arylsulfonic acid or derivatives - Nitrobenzene - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Nitroaromatic compound - Styrene - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic oxide - Primary amine - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings.
• 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

Propiedades químicas y físicas

• Peso molecular: 400.400 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 400.004 Da
• Monoisotopic Mass: 400.004 Da
• Topological Polar Surface Area: 197.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 747.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1