7-Nitrodibenzo[b，d]furan-2-sulfonyl chloride - ≥95% , CAS No.98045-13-7

CAS: 98045-13-7 Cat. No.: N725201 Molecular Weight: 311.69 EC Number: 807-847-2 PubChem CID: 10903022

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1[N+](=O)[O-])OC3=C2C=C(C=C3)S(=O)(=O)Cl
• IUPAC Name: 7-nitrodibenzofuran-2-sulfonyl chloride
• InChIKey: VODKZJIRRUAGHK-UHFFFAOYSA-N
• INCHI: 1S/C12H6ClNO5S/c13-20(17,18)8-2-4-11-10(6-8)9-3-1-7(14(15)16)5-12(9)19-11/h1-6H
• Isomeric SMILES: C1=CC2=C(C=C1[N+](=O)[O-])OC3=C2C=C(C=C3)S(=O)(=O)Cl
• PubChem CID: 10903022
• Molecular Weight: 311.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Dibenzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Dibenzofurans
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzofurans
• Alternative Parents: Nitroaromatic compounds Benzenoids Sulfonyls Sulfonyl chlorides Furans Organosulfonic acids and derivatives Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds Organic salts Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzofuran - Nitroaromatic compound - Benzenoid - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Organosulfonic acid or derivatives - Furan - Organic sulfonic acid or derivatives - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Oxacycle - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzofurans. These are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan 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: 311.700 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 310.966 Da
• Monoisotopic Mass: 310.966 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 499.000
• 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