5-Chloro-1-benzothiophene-3-sulfonyl chloride - ≥95% , CAS No.1158208-47-9

CAS: 1158208-47-9 Cat. No.: C1283238 Molecular Weight: 267.2 EC Number: 976-250-8

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1Cl)C(=CS2)S(=O)(=O)Cl
• IUPAC Name: 5-chloro-1-benzothiophene-3-sulfonyl chloride
• InChIKey: OCOLHKPAUQGRME-UHFFFAOYSA-N
• INCHI: 1S/C8H4Cl2O2S2/c9-5-1-2-7-6(3-5)8(4-13-7)14(10,11)12/h1-4H
• Molecular Weight: 267.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: Benzenoids Aryl chlorides Thiophenes Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Heteroaromatic compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Aryl chloride - Aryl halide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Thiophene - Heteroaromatic compound - Organic oxygen compound - Organic oxide - Organohalogen compound - Organochloride - Organosulfur compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• 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: 267.200 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 265.903 Da
• Monoisotopic Mass: 265.903 Da
• Topological Polar Surface Area: 70.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 312.000
• 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