5-Bromo-2,3-dihydro-1-benzofuran-7-sulfonamide - ≥97% , CAS No.89819-41-0

CAS: 89819-41-0 Cat. No.: B1269035 Molecular Weight: 278.13 EC Number: 966-540-2 PubChem CID: 71326370

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1COC2=C1C=C(C=C2S(=O)(=O)N)Br
• IUPAC Name: 5-bromo-2,3-dihydro-1-benzofuran-7-sulfonamide
• InChIKey: IUVSHLZWEWQVIH-UHFFFAOYSA-N
• INCHI: 1S/C8H8BrNO3S/c9-6-3-5-1-2-13-8(5)7(4-6)14(10,11)12/h3-4H,1-2H2,(H2,10,11,12)
• Isomeric SMILES: C1COC2=C1C=C(C=C2S(=O)(=O)N)Br
• PubChem CID: 71326370
• Molecular Weight: 278.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Coumarans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Coumarans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarans
• Alternative Parents: Alkyl aryl ethers Organosulfonamides Benzenoids Aryl bromides Aminosulfonyl compounds Oxacyclic compounds Organobromides Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumaran - Alkyl aryl ether - Aryl bromide - Aryl halide - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Ether - Oxacycle - Organosulfur compound - Organooxygen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarans. These are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-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: 278.130 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 276.941 Da
• Monoisotopic Mass: 276.941 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 313.000
• 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