2-Chlorobenzenesulfonamide - ≥98%(GC) , CAS No.6961-82-6

CAS: 6961-82-6 Cat. No.: C137002 Peso molecular: 191.63 Beilstein Registry Number: 11(3)88 Número EC: 230-156-7

GRADE & PURITY ≥98%(GC)

Synonyms

FT-0611910 | NCGC00256231-01 | NSC 62927 | Tox21_301624 | InChI=1/C6H6ClNO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10) | 2-chlorobenzene sulphonamide | JCCBZCMSYUSCFM-UHFFFAOYSA- | SY035730 | 2-Chlorobenzenesulfonamide | 2-Chloro-benzenesulfonamide | E

Storage

Room temperature

Shipped In

Normal

Descripción general

2-Chlorobenzenesulfonamide is a halogenated sulfonamide derivative. It is formed as one of the major degradation product of chlorosulfuron.Crystals of 2-chlorobenzenesulfonamide exhibit monoclinic space group Cc. Its molecules are linked by N1—H11···O1 and N1—H12···O2 hydrogen bonding to form an infinite 3-D molecular network.

Specifications

Sinónimos

FT-0611910 | NCGC00256231-01 | NSC 62927 | Tox21_301624 | InChI=1/C6H6ClNO2S/c7-5-3-1-2-4-6(5)11(8, 9)10/h1-4H, (H2, 8, 9, 10) | 2-chlorobenzene sulphonamide | JCCBZCMSYUSCFM-UHFFFAOYSA- | SY035730 | 2-Chlorobenzenesulfonamide | 2-Chloro-benzenesulfonamide | E

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488185961
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185961
• Sonrisas canónicas: C1=CC=C(C(=C1)S(=O)(=O)N)Cl
• IUPAC Name: 2-chlorobenzenesulfonamide
• InChIKey: JCCBZCMSYUSCFM-UHFFFAOYSA-N
• INCHI: 1S/C6H6ClNO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10)
• Isómeros SMILES: C1=CC=C(C(=C1)S(=O)(=O)N)Cl
• WGK Alemania: 3
• Peso molecular: 191.63
• Beilstein: 11(3)88
• Reaxy-Rn: 2937540
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2937540&ln=

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 Chlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Organochlorides Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organosulfonic acid amide - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic 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

Objetivos asociados (no humanos)

PIK3CA PI3-kinase p110-alpha subunit (51 Activities)

Discover Target: PIK3CA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Insoluble in water
• Punto de fusión (°C): 187-192°C
• Peso molecular: 191.640 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 190.981 Da
• Monoisotopic Mass: 190.981 Da
• Topological Polar Surface Area: 68.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 221.000
• 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

Referencias

1. Kui Wu, Yajun Li.  (2020)  Solid-liquid phase equilibrium and solution thermodynamics of 2-chlorobenzenesulfonamide in 16 mono solvents at temperature ranging from 273.15 K to 324.65 K.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2020.112795]