5-{[(1,3-Benzodioxol-5-ylmethyl)amino]sulfonyl}-2-ethoxybenzenecarboxylic acid , CAS No.866156-08-3

CAS: 866156-08-3 Cat. No.: B1269934 Molecular Weight: 379.39 PubChem CID: 3817968

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCOC1=C(C=C(C=C1)S(=O)(=O)NCC2=CC3=C(C=C2)OCO3)C(=O)O
• IUPAC Name: 5-(1,3-benzodioxol-5-ylmethylsulfamoyl)-2-ethoxybenzoic acid
• InChIKey: SPDQJTLNYVWHGJ-UHFFFAOYSA-N
• INCHI: 1S/C17H17NO7S/c1-2-23-14-6-4-12(8-13(14)17(19)20)26(21,22)18-9-11-3-5-15-16(7-11)25-10-24-15/h3-8,18H,2,9-10H2,1H3,(H,19,20)
• Isomeric SMILES: CCOC1=C(C=C(C=C1)S(=O)(=O)NCC2=CC3=C(C=C2)OCO3)C(=O)O
• PubChem CID: 3817968
• Molecular Weight: 379.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Benzoic acids Benzodioxoles Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Oxacyclic compounds Acetals Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Benzodioxole - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Acetal - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene 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: 379.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 379.073 Da
• Monoisotopic Mass: 379.073 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 590.000
• 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