3-Methylazetidine benzenesulfonic acid salt - ≥95% , CAS No.1188263-80-0

CAS: 1188263-80-0 Cat. No.: M1004010 Peso molecular: 229.3 PubChem CID: 44828789

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1CNC1.C1=CC=C(C=C1)S(=O)(=O)O
• IUPAC Name: benzenesulfonic acid;3-methylazetidine
• InChIKey: ZLHDPFLILPUJHJ-UHFFFAOYSA-N
• INCHI: 1S/C6H6O3S.C4H9N/c7-10(8,9)6-4-2-1-3-5-6;1-4-2-5-3-4/h1-5H,(H,7,8,9);4-5H,2-3H2,1H3
• Isómeros SMILES: CC1CNC1.C1=CC=C(C=C1)S(=O)(=O)O
• PubChem CID: 44828789
• Peso molecular: 229.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonic acids and derivatives
• Alternative Parents: Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Sulfonyls Organosulfonic acids Azetidines Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Azetidine - Secondary aliphatic amine - Secondary amine - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organonitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is 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: 229.300 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 229.077 Da
• Monoisotopic Mass: 229.077 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 214.000
• 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: 2

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