4-(4-Methylphenylsulfonamido)benzoic acid - ≥95% , CAS No.37028-85-6

CAS: 37028-85-6 Cat. No.: N184072 Molecular Weight: 291.3 EC Number: 110-955-6

GRADE & PURITY ≥95%

Synonyms

SCHEMBL1030477 | Cambridge id 5177177 | SR-01000492947 | 4-(tosylamino)benzoic acid | BBL019635 | 4-([(4-Methylphenyl)sulfonyl]amino)benzoic acid # | 4-(4-Methylphenylsulfonamido)benzoic acid | 4-[(4-methylphenyl)sulfonylamino]benzoic acid | 4-((4-Methylp

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL1030477 | Cambridge id 5177177 | SR-01000492947 | 4-(tosylamino)benzoic acid | BBL019635 | 4-([(4-Methylphenyl)sulfonyl]amino)benzoic acid # | 4-(4-Methylphenylsulfonamido)benzoic acid | 4-[(4-methylphenyl)sulfonylamino]benzoic acid | 4-((4-Methylp

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)C(=O)O
• IUPAC Name: 4-[(4-methylphenyl)sulfonylamino]benzoic acid
• InChIKey: ZEUVKKKFDVRMIM-UHFFFAOYSA-N
• INCHI: 1S/C14H13NO4S/c1-10-2-8-13(9-3-10)20(18,19)15-12-6-4-11(5-7-12)14(16)17/h2-9,15H,1H3,(H,16,17)
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)C(=O)O
• Molecular Weight: 291.3
• Reaxy-Rn: 2871344
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2871344&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds
• Direct Parent: P-toluenesulfonamides
• Alternative Parents: Sulfanilides Benzenesulfonamides Benzoic acids Benzenesulfonyl compounds Benzoyl derivatives Organosulfonamides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-toluenesulfonamide - Benzenesulfonamide - Sulfanilide - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Benzoyl - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 291.320 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 291.057 Da
• Monoisotopic Mass: 291.057 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 427.000
• 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