4-(Acetylsulfamoyl)benzeneboronic acid - ≥98% , CAS No.913835-52-6

CAS: 913835-52-6 Cat. No.: N188095 Molecular Weight: 243 EC Number: 692-888-7

GRADE & PURITY ≥98%

Synonyms

DTXSID60657453 | N-Acetyl 4-boronobenzenesulfonamide | 4-(Acetylsulfamoyl)benzeneboronic acid | (4-(N-Acetylsulfamoyl)phenyl)boronicacid | C8H10BNO5S | 4-(N-Acetylsulfamoyl)phenylboronic acid | BS-29680 | [4-(Acetylsulfamoyl)phenyl]boronic acid | AKOS0158

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID60657453 | N-Acetyl 4-boronobenzenesulfonamide | 4-(Acetylsulfamoyl)benzeneboronic acid | (4-(N-Acetylsulfamoyl)phenyl)boronicacid | C8H10BNO5S | 4-(N-Acetylsulfamoyl)phenylboronic acid | BS-29680 | [4-(Acetylsulfamoyl)phenyl]boronic acid | AKOS0158

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC=C(C=C1)S(=O)(=O)NC(=O)C)(O)O
• IUPAC Name: [4-(acetylsulfamoyl)phenyl]boronic acid
• InChIKey: CEUUKZMDDOCDTD-UHFFFAOYSA-N
• INCHI: 1S/C8H10BNO5S/c1-6(11)10-16(14,15)8-4-2-7(3-5-8)9(12)13/h2-5,12-13H,1H3,(H,10,11)
• Isomeric SMILES: B(C1=CC=C(C=C1)S(=O)(=O)NC(=O)C)(O)O
• Molecular Weight: 243
• Reaxy-Rn: 27560709
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27560709&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: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Organosulfonic acids and derivatives Aminosulfonyl compounds Acetamides Boronic acids Organic metalloid salts Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Acetamide - Aminosulfonyl compound - Sulfonyl - Boronic acid derivative - Boronic acid - Carboxylic acid derivative - Organic metalloid salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Carbonyl group - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-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: 243.050 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 243.037 Da
• Monoisotopic Mass: 243.037 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 342.000
• 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

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