1,3-Dihydro-2-benzofuran-5-sulfonyl chloride - ≥95% , CAS No.1151512-23-0

CAS: 1151512-23-0 Cat. No.: D1282592 Molecular Weight: 218.65 EC Number: 859-917-7 PubChem CID: 47002200

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C2=C(CO1)C=C(C=C2)S(=O)(=O)Cl
• IUPAC Name: 1,3-dihydro-2-benzofuran-5-sulfonyl chloride
• InChIKey: YIQZXCNAVFOVGR-UHFFFAOYSA-N
• INCHI: 1S/C8H7ClO3S/c9-13(10,11)8-2-1-6-4-12-5-7(6)3-8/h1-3H,4-5H2
• Isomeric SMILES: C1C2=C(CO1)C=C(C=C2)S(=O)(=O)Cl
• PubChem CID: 47002200
• Molecular Weight: 218.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isocoumarans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isocoumarans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isocoumarans
• Alternative Parents: Benzenoids Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isocoumaran - Benzenoid - Organic sulfonic acid or derivatives - Sulfonyl - Sulfonyl halide - Sulfonyl chloride - Organosulfonic acid or derivatives - Dialkyl ether - Ether - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isocoumarans. These are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 1,3-dihydrofuran 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

Chemical and Physical Properties

• Molecular Weight: 218.660 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 217.98 Da
• Monoisotopic Mass: 217.98 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 282.000
• 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