4-(1-Methysulfonylaminocyclopropyl)phenylboronic acid, pinacol ester - ≥98% , CAS No.890172-55-1

CAS: 890172-55-1 Cat. No.: M187821 Peso molecular: 337.2

GRADE & PURITY ≥98%

Synonyms

KXDARRPOMKTGBF-UHFFFAOYSA-N | BS-25787 | N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]methanesulfonamide | SCHEMBL5641556 | 4-(1-Methysulfonylaminocyclopropyl)phenylboronic acid,pinacol ester | N-(1-(4-(4,4,5,5-Tetramethyl-1,3,2

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

KXDARRPOMKTGBF-UHFFFAOYSA-N | BS-25787 | N-[1-[4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl]cyclopropyl]methanesulfonamide | SCHEMBL5641556 | 4-(1-Methysulfonylaminocyclopropyl)phenylboronic acid, pinacol ester | N-(1-(4-(4, 4, 5, 5-Tetramethyl-1, 3, 2

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=CC=C(C=C2)C3(CC3)NS(=O)(=O)C
• IUPAC Name: N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]methanesulfonamide
• InChIKey: KXDARRPOMKTGBF-UHFFFAOYSA-N
• INCHI: 1S/C16H24BNO4S/c1-14(2)15(3,4)22-17(21-14)13-8-6-12(7-9-13)16(10-11-16)18-23(5,19)20/h6-9,18H,10-11H2,1-5H3
• Isómeros SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3(CC3)NS(=O)(=O)C
• Peso molecular: 337.2
• Reaxy-Rn: 14553867
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14553867&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Organosulfonamides Organic sulfonamides Dioxaborolanes Boronic acid esters Aminosulfonyl compounds Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Organic sulfonic acid amide - Organosulfonic acid amide - Boronic acid ester - 1,3,2-dioxaborolane - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Boronic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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: 337.200 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 337.152 Da
• Monoisotopic Mass: 337.152 Da
• Topological Polar Surface Area: 73.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 541.000
• 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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