3-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)propanoic acid - ≥95% , CAS No.926204-58-2

CAS: 926204-58-2 Cat. No.: D936713 Molecular Weight: 286.300

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COC2=C(C=C(C=C2)S(=O)(=O)CCC(=O)O)OC1
• IUPAC Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanoic acid
• InChIKey: ZUBRSJTYKYZRJW-UHFFFAOYSA-N
• INCHI: 1S/C12H14O6S/c13-12(14)4-7-19(15,16)9-2-3-10-11(8-9)18-6-1-5-17-10/h2-3,8H,1,4-7H2,(H,13,14)
• Molecular Weight: 286.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl aryl ethers
• Alternative Parents: Benzenoids Sulfones Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl aryl ether - Benzenoid - Sulfonyl - Sulfone - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
• 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: 286.300 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 286.051 Da
• Monoisotopic Mass: 286.051 Da
• Topological Polar Surface Area: 98.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 412.000
• 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