Dimethyl 2-(Phenylsulfonamido)terephthalate - ≥95% , CAS No.321531-64-0

CAS: 321531-64-0 Cat. No.: D691245 Molecular Weight: 349.4 PubChem CID: 711163

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 2.7

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=C(C=C1)C(=O)OC)NS(=O)(=O)C2=CC=CC=C2
• IUPAC Name: dimethyl 2-(benzenesulfonamido)benzene-1,4-dicarboxylate
• InChIKey: NIAIIHQWIMCYDK-UHFFFAOYSA-N
• INCHI: 1S/C16H15NO6S/c1-22-15(18)11-8-9-13(16(19)23-2)14(10-11)17-24(20,21)12-6-4-3-5-7-12/h3-10,17H,1-2H3
• Isomeric SMILES: COC(=O)C1=CC(=C(C=C1)C(=O)OC)NS(=O)(=O)C2=CC=CC=C2
• PubChem CID: 711163
• Molecular Weight: 349.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 Phthalate esters
            • Level7 p-Phthalate esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives - Phthalate esters
• Direct Parent: p-Phthalate esters
• Alternative Parents: P-phthalic acid and derivatives Benzenesulfonamides Sulfanilides Benzoic acid esters Benzenesulfonyl compounds Benzoyl derivatives Organosulfonamides Dicarboxylic acids and derivatives Methyl esters Vinylogous amides Aminosulfonyl compounds Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para-phthalic acid ester - Para_phthalic_acid - Benzenesulfonamide - Benzoate ester - Sulfanilide - Benzenesulfonyl group - Benzoyl - Dicarboxylic acid or derivatives - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Vinylogous amide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-phthalate esters. These are ester derivatives of p-phthalic acids, which are based on a benzene 1,4-dicarboxylic acid skeleton.
• 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: 349.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 349.062 Da
• Monoisotopic Mass: 349.062 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 549.000
• 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