1-(Phenylsulfonyl)indole-5-boronic acid, pinacol ester - ≥98% , CAS No.1256359-23-5

CAS: 1256359-23-5 Cat. No.: P180689 Peso molecular: 383.3 PubChem CID: 46738221

GRADE & PURITY ≥98%

Synonyms

AKOS015999429 | 1H-Indole, 1-(phenylsulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- | DTXSID40674264 | MFCD12828206 | 1-(PHENYLSULFONYL)INDOLE-5-BORONIC ACID PINACOL ESTER | 1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ind

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AKOS015999429 | 1H-Indole, 1-(phenylsulfonyl)-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)- | DTXSID40674264 | MFCD12828206 | 1-(PHENYLSULFONYL)INDOLE-5-BORONIC ACID PINACOL ESTER | 1-(benzenesulfonyl)-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)ind

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N(C=C3)S(=O)(=O)C4=CC=CC=C4
• IUPAC Name: 1-(benzenesulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• InChIKey: MAEPBZSZYVADGK-UHFFFAOYSA-N
• INCHI: 1S/C20H22BNO4S/c1-19(2)20(3,4)26-21(25-19)16-10-11-18-15(14-16)12-13-22(18)27(23,24)17-8-6-5-7-9-17/h5-14H,1-4H3
• Isómeros SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N(C=C3)S(=O)(=O)C4=CC=CC=C4
• PubChem CID: 46738221
• Peso molecular: 383.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Indoles Substituted pyrroles Sulfonyls Boronic acid esters Dioxaborolanes Heteroaromatic compounds Organosulfonic acids and derivatives Organic metalloid salts Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organometalloid compounds Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Indole - Indole or derivatives - Benzenesulfonyl group - Substituted pyrrole - Boronic acid ester - 1,3,2-dioxaborolane - Pyrrole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Boronic acid derivative - Organoheterocyclic compound - Organic metalloid salt - Azacycle - Oxacycle - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 383.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 383.136 Da
• Monoisotopic Mass: 383.136 Da
• Topological Polar Surface Area: 65.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 637.000
• 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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