2-{[(2-Nitrophenyl)sulfanyl]amino}benzoic acid , CAS No.88744-70-1

CAS: 88744-70-1 Cat. No.: N964878 Molecular Weight: 290.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)O)NSC2=CC=CC=C2[N+](=O)[O-]
• IUPAC Name: 2-[(2-nitrophenyl)sulfanylamino]benzoic acid
• InChIKey: FWTUVJGMKKXNEF-UHFFFAOYSA-N
• INCHI: 1S/C13H10N2O4S/c16-13(17)9-5-1-2-6-10(9)14-20-12-8-4-3-7-11(12)15(18)19/h1-8,14H,(H,16,17)
• Molecular Weight: 290.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Benzoic acids Nitroaromatic compounds Benzoyl derivatives Vinylogous amides Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organosulfenic acid amides Organic oxoazanium compounds Carboxylic acids Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Vinylogous amide - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Organic oxoazanium - Organosulfenic acid amide - Sulfenyl compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Organic nitrogen compound - Organic zwitterion - Organic salt - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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: 290.300 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 290.036 Da
• Monoisotopic Mass: 290.036 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 361.000
• 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