5-Amino-2-(phenylthio)benzoic acid - ≥95% , CAS No.63185-86-4

CAS: 63185-86-4 Cat. No.: A1358040 Molecular Weight: 245.3

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)SC2=C(C=C(C=C2)N)C(=O)O
• IUPAC Name: 5-amino-2-phenylsulfanylbenzoic acid
• InChIKey: MKSHKRLNPIFOSW-UHFFFAOYSA-N
• INCHI: 1S/C13H11NO2S/c14-9-6-7-12(11(8-9)13(15)16)17-10-4-2-1-3-5-10/h1-8H,14H2,(H,15,16)
• Molecular Weight: 245.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Aminobenzoic acids O-sulfanylbenzoic acids Benzoic acids Aniline and substituted anilines Thiophenol ethers Benzoyl derivatives Vinylogous thioesters Amino acids Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diarylthioether - Aminobenzoic acid - Aminobenzoic acid or derivatives - O-sulfanylbenzoic acid - O-sulfanylbenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Thiophenol ether - Aniline or substituted anilines - Vinylogous thioester - Benzenoid - Monocyclic benzene moiety - Amino acid or derivatives - Amino acid - Sulfenyl compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Amine - Organic oxide - Organopnictogen compound - Organooxygen compound - Primary amine - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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: 245.300 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 245.051 Da
• Monoisotopic Mass: 245.051 Da
• Topological Polar Surface Area: 88.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 266.000
• 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