2-(3-Amino-benzenesulfonylamino)-benzoic acid - ≥95% , CAS No.55990-13-1

CAS: 55990-13-1 Cat. No.: A185212 Molecular Weight: 292.3 EC Number: 101-448-0

GRADE & PURITY ≥95%

Synonyms

J-505755 | SR-01000028567-1 | 2-[(3-Aminobenzene-1-sulfonyl)amino]benzoic acid | 2-(3-AMINO-BENZENESULFONYLAMINO)-BENZOICACID | AKOS000115630 | MFCD02704635 | A870047 | EN300-02122 | SB82249 | 2-(3-aminobenzenesulfonylamino)benzoic acid | 2-(3-Amino-benze

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

J-505755 | SR-01000028567-1 | 2-[(3-Aminobenzene-1-sulfonyl)amino]benzoic acid | 2-(3-AMINO-BENZENESULFONYLAMINO)-BENZOICACID | AKOS000115630 | MFCD02704635 | A870047 | EN300-02122 | SB82249 | 2-(3-aminobenzenesulfonylamino)benzoic acid | 2-(3-Amino-benze

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)O)NS(=O)(=O)C2=CC=CC(=C2)N
• IUPAC Name: 2-[(3-aminophenyl)sulfonylamino]benzoic acid
• InChIKey: GLOSXPMJTFDWRO-UHFFFAOYSA-N
• INCHI: 1S/C13H12N2O4S/c14-9-4-3-5-10(8-9)20(18,19)15-12-7-2-1-6-11(12)13(16)17/h1-8,15H,14H2,(H,16,17)
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)O)NS(=O)(=O)C2=CC=CC(=C2)N
• Molecular Weight: 292.3
• Reaxy-Rn: 3401418
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3401418&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminobenzenesulfonamides
• Alternative Parents: Sulfanilides Benzoic acids Benzenesulfonyl compounds Benzoyl derivatives Aniline and substituted anilines Organosulfonamides Vinylogous amides Aminosulfonyl compounds Amino acids Carboxylic acids Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzenesulfonamide - Sulfanilide - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Benzoyl - Aniline or substituted anilines - Organosulfonic acid amide - Vinylogous amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Amino acid - Amino acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the 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: 292.310 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 292.052 Da
• Monoisotopic Mass: 292.052 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 446.000
• 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