2-Cyano-5-methoxybenzene-1-sulfonyl chloride - ≥95% , CAS No.1261573-04-9

CAS: 1261573-04-9 Cat. No.: C733948 Molecular Weight: 231.65 EC Number: 874-931-3 PubChem CID: 55279126

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1)C#N)S(=O)(=O)Cl
• IUPAC Name: 2-cyano-5-methoxybenzenesulfonyl chloride
• InChIKey: CFOVDTUMIVSQGA-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClNO3S/c1-13-7-3-2-6(5-10)8(4-7)14(9,11)12/h2-4H,1H3
• Isomeric SMILES: COC1=CC(=C(C=C1)C#N)S(=O)(=O)Cl
• PubChem CID: 55279126
• Molecular Weight: 231.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds
        • Level5 Benzenesulfonyl halides
          • Level6 Benzenesulfonyl chlorides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Benzenesulfonyl halides
• Direct Parent: Benzenesulfonyl chlorides
• Alternative Parents: Phenoxy compounds Methoxybenzenes Benzonitriles Anisoles Alkyl aryl ethers Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Nitriles Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl chloride - Phenoxy compound - Anisole - Benzonitrile - Phenol ether - Methoxybenzene - Alkyl aryl ether - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Nitrile - Carbonitrile - Ether - Organic nitrogen compound - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Cyanide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl chlorides. These are aromatic compounds containing a benzenesulfonyl group, where the sulfonyl moiety is singly boned to a chloride atom.
• 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

Chemical and Physical Properties

• Molecular Weight: 231.660 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 230.976 Da
• Monoisotopic Mass: 230.976 Da
• Topological Polar Surface Area: 75.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 339.000
• 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