3-[(3,5-Dimethoxyphenyl)sulfamoyl]-4-methoxybenzoic acid - ≥95% , CAS No.710989-29-0

CAS: 710989-29-0 Cat. No.: D967919 Molecular Weight: 367.400

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)NC2=CC(=CC(=C2)OC)OC
• IUPAC Name: 3-[(3,5-dimethoxyphenyl)sulfamoyl]-4-methoxybenzoic acid
• InChIKey: NLCBCHQEGYMYBT-UHFFFAOYSA-N
• INCHI: 1S/C16H17NO7S/c1-22-12-7-11(8-13(9-12)23-2)17-25(20,21)15-6-10(16(18)19)4-5-14(15)24-3/h4-9,17H,1-3H3,(H,18,19)
• Molecular Weight: 367.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 P-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: P-methoxybenzoic acids and derivatives
• Alternative Parents: Sulfanilides Benzenesulfonamides Dimethoxybenzenes Methoxyanilines Benzoic acids Benzenesulfonyl compounds Phenoxy compounds Anisoles Benzoyl derivatives Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methoxybenzoic acid or derivatives - Benzenesulfonamide - M-dimethoxybenzene - Dimethoxybenzene - Sulfanilide - Benzoic acid - Benzenesulfonyl group - Methoxyaniline - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy 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: 367.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 367.073 Da
• Monoisotopic Mass: 367.073 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 535.000
• 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