2-[4-(Methylthio)-3-nitrobenzoyl]benzoic acid - ≥95% , CAS No.747411-00-3

CAS: 747411-00-3 Cat. No.: M1000731 Molecular Weight: 317.300 EC Number: 139-677-3

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CSC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O)[N+](=O)[O-]
• IUPAC Name: 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoic acid
• InChIKey: CHERYECRDOGVEN-UHFFFAOYSA-N
• INCHI: 1S/C15H11NO5S/c1-22-13-7-6-9(8-12(13)16(20)21)14(17)10-4-2-3-5-11(10)15(18)19/h2-8H,1H3,(H,18,19)
• Molecular Weight: 317.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Diphenylmethanes Benzoic acids Nitrobenzenes Thiophenol ethers Benzoyl derivatives Nitroaromatic compounds Alkylarylthioethers Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Benzoic acid or derivatives - Benzoic acid - Nitrobenzene - Aryl thioether - Nitroaromatic compound - Benzoyl - Aryl ketone - Thiophenol ether - Alkylarylthioether - Ketone - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Thioether - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Sulfenyl compound - Organic oxoazanium - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organosulfur compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl 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: 317.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 317.036 Da
• Monoisotopic Mass: 317.036 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 450.000
• 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