(1-tosyl-1H-Indol-3-yl)boronic acid - ≥97% , CAS No.149108-61-2

CAS: 149108-61-2 Cat. No.: B708951 Molecular Weight: 315.2 PubChem CID: 3857443

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B(C1=CN(C2=CC=CC=C12)S(=O)(=O)C3=CC=C(C=C3)C)(O)O
• IUPAC Name: [1-(4-methylphenyl)sulfonylindol-3-yl]boronic acid
• InChIKey: XADMCCFJOAXDPE-UHFFFAOYSA-N
• INCHI: 1S/C15H14BNO4S/c1-11-6-8-12(9-7-11)22(20,21)17-10-14(16(18)19)13-4-2-3-5-15(13)17/h2-10,18-19H,1H3
• Isomeric SMILES: B(C1=CN(C2=CC=CC=C12)S(=O)(=O)C3=CC=C(C=C3)C)(O)O
• PubChem CID: 3857443
• Molecular Weight: 315.2

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: Tosyl compounds Indoles Benzenesulfonyl compounds Substituted pyrroles Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Boronic acids Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Tosyl compound - Benzenesulfonyl group - Indole - Indole or derivatives - Toluene - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Boronic acid derivative - Boronic acid - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic 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: 315.200 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 315.074 Da
• Monoisotopic Mass: 315.074 Da
• Topological Polar Surface Area: 87.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 484.000
• 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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