((4'-Methoxy-[1,1'-biphenyl]-4-yl)sulfonyl)glycine , CAS No.885269-46-5

CAS: 885269-46-5 Cat. No.: M1267673 EC Number: 677-240-3 PubChem CID: 44669170

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)NCC(=O)O
• IUPAC Name: 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid
• InChIKey: ABJHIYYOLIFZLZ-UHFFFAOYSA-N
• INCHI: 1S/C15H15NO5S/c1-21-13-6-2-11(3-7-13)12-4-8-14(9-5-12)22(19,20)16-10-15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
• Isomeric SMILES: COC1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)NCC(=O)O
• PubChem CID: 44669170

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Benzenesulfonamides Alpha amino acids and derivatives Benzenesulfonyl compounds Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Benzenesulfonamide - Alpha-amino acid or derivatives - Benzenesulfonyl group - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - Alkyl aryl ether - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ether - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: 321.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 321.067 Da
• Monoisotopic Mass: 321.067 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 457.000
• 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