4-(4-((Methoxycarbonyl)amino)phenylsulfonamido)benzoic acid , CAS No.325476-15-1

CAS: 325476-15-1 Cat. No.: M945386 Molecular Weight: 350.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)C(=O)O
• IUPAC Name: 4-[[4-(methoxycarbonylamino)phenyl]sulfonylamino]benzoic acid
• InChIKey: HOKQFDDYBGCKKI-UHFFFAOYSA-N
• INCHI: 1S/C15H14N2O6S/c1-23-15(20)16-11-6-8-13(9-7-11)24(21,22)17-12-4-2-10(3-5-12)14(18)19/h2-9,17H,1H3,(H,16,20)(H,18,19)
• Molecular Weight: 350.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: Sulfanilides Benzenesulfonamides Benzenesulfonyl compounds Benzoic acids Benzoyl derivatives Organosulfonamides Aminosulfonyl compounds Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Benzenesulfonamide - Sulfanilide - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Benzoyl - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Carbamic acid ester - Carbonic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
• 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: 350.300 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 350.057 Da
• Monoisotopic Mass: 350.057 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 543.000
• 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