4-(((5-Bromo-2-methoxyphenyl)methylene)amino)phenyl 4-methoxybenzenesulfonate , CAS No.329777-88-0

CAS: 329777-88-0 Cat. No.: B928941 Molecular Weight: 476.35 EC Number: 153-112-8 PubChem CID: 3419851

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=CC3=C(C=CC(=C3)Br)OC
• IUPAC Name: [4-[(5-bromo-2-methoxyphenyl)methylideneamino]phenyl] 4-methoxybenzenesulfonate
• InChIKey: PCCFWTVZVXAIDQ-UHFFFAOYSA-N
• INCHI: 1S/C21H18BrNO5S/c1-26-18-8-10-20(11-9-18)29(24,25)28-19-6-4-17(5-7-19)23-14-15-13-16(22)3-12-21(15)27-2/h3-14H,1-2H3
• Isomeric SMILES: COC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=CC3=C(C=CC(=C3)Br)OC
• PubChem CID: 3419851
• Molecular Weight: 476.35

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonate esters
• Alternative Parents: Benzenesulfonyl compounds Arylsulfonic acids and derivatives Phenoxy compounds Methoxybenzenes Anisoles Bromobenzenes Alkyl aryl ethers Organosulfonic acid esters Aryl bromides Sulfonyls Shiff bases Propargyl-type 1,3-dipolar organic compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate ester - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Anisole - Phenol ether - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Bromobenzene - Halobenzene - Organosulfonic acid ester - Aryl bromide - Aryl halide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Shiff base - Aldimine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Organic oxide - Imine - Organohalogen compound - Organobromide - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
• 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: 476.300 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 475.009 Da
• Monoisotopic Mass: 475.009 Da
• Topological Polar Surface Area: 82.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 621.000
• 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