recilisib - Moligand™ , PI3-kinase class I inhibitor, CAS No.334969-03-8, PI3-kinase class I inhibitor

CAS: 334969-03-8 Cat. No.: R613117 Summenformel: C₁₆H₁₃ClO₄S Molekulargewicht: 336.8 PubChem CID: 9884220

GRADE & PURITY Moligand™

Synonyms

KBEKQQJUNVQLDZ-MDZDMXLPSA-N | 4-[(1E)-2-[[(4-Chlorophenyl)methyl]sulfonyl]ethenyl]benzoic acid | 4-[(1E)-2-[[(4-CHLOROPHENYL)METHYL]SULFONYL]ETHENYL]-BENZOIC ACID | AKOS027380843 | 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoic Acid | Recilisib

Storage

Room temperature

Specifications

Synonyme

KBEKQQJUNVQLDZ-MDZDMXLPSA-N | 4-[(1E)-2-[[(4-Chlorophenyl)methyl]sulfonyl]ethenyl]benzoic acid | 4-[(1E)-2-[[(4-CHLOROPHENYL)METHYL]SULFONYL]ETHENYL]-BENZOIC ACID | AKOS027380843 | 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoic Acid | Recilisib

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

PI3-kinase class I inhibitor

Produkteigenschaften

• ALogP: 3.2

Namen und Kennungen

• Kanonisches Lächeln: Clc1ccc(cc1)CS(=O)(=O)/C=C/c1ccc(cc1)C(=O)O
• IUPAC Name: 4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoic acid
• InChIKey: KBEKQQJUNVQLDZ-MDZDMXLPSA-N
• INCHI: 1S/C16H13ClO4S/c17-15-7-3-13(4-8-15)11-22(20,21)10-9-12-1-5-14(6-2-12)16(18)19/h1-10H,11H2,(H,18,19)/b10-9+
• Isomere SMILES: C1=CC(=CC=C1CS(=O)(=O)/C=C/C2=CC=C(C=C2)C(=O)O)Cl
• PubChem CID: 9884220
• Molekulargewicht: 336.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Styrenes Benzoyl derivatives Chlorobenzenes Aryl chlorides Sulfones Carboxylic acids Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Styrene - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Sulfonyl - Sulfone - Carboxylic acid - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 336.800 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 336.022 Da
• Monoisotopic Mass: 336.022 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 493.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1