GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C(=C1)CC(=O)O)S(=O)(=O)N2CCOCC2)OC
• IUPAC Name: 2-(4,5-dimethoxy-2-morpholin-4-ylsulfonylphenyl)acetic acid
• InChIKey: DFFNNBNUBYYXQT-UHFFFAOYSA-N
• INCHI: 1S/C14H19NO7S/c1-20-11-7-10(8-14(16)17)13(9-12(11)21-2)23(18,19)15-3-5-22-6-4-15/h7,9H,3-6,8H2,1-2H3,(H,16,17)
• Isomeric SMILES: COC1=C(C=C(C(=C1)CC(=O)O)S(=O)(=O)N2CCOCC2)OC
• PubChem CID: 2769691
• Molecular Weight: 345.38

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: Dimethoxybenzenes Benzenesulfonyl compounds Phenoxy compounds Anisoles Alkyl aryl ethers Organosulfonamides Morpholines Sulfonyls Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - O-dimethoxybenzene - Dimethoxybenzene - Benzenesulfonyl group - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Morpholine - Oxazinane - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Carbonyl group - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic 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: 345.370 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 345.088 Da
• Monoisotopic Mass: 345.088 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 498.000
• 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