4-(Thiomorpholin-4-ylmethyl)benzoic acid - ≥95% , CAS No.414892-27-6

CAS: 414892-27-6 Cat. No.: T1061129 Peso molecular: 237.32 PubChem CID: 40465411

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CSCCN1CC2=CC=C(C=C2)C(=O)O
• IUPAC Name: 4-(thiomorpholin-4-ylmethyl)benzoic acid
• InChIKey: XCTGGLXVGSAEIA-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO2S/c14-12(15)11-3-1-10(2-4-11)9-13-5-7-16-8-6-13/h1-4H,5-9H2,(H,14,15)
• Isómeros SMILES: C1CSCCN1CC2=CC=C(C=C2)C(=O)O
• PubChem CID: 40465411
• Peso molecular: 237.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Phenylmethylamines Benzoyl derivatives Benzylamines Aralkylamines Thiomorpholines Quaternary ammonium salts Trialkylamines Carboxylic acid salts Dialkylthioethers Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Organic zwitterions Organooxygen compounds Organic oxides Organic salts
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Benzylamine - Phenylmethylamine - Aralkylamine - 1,4-thiazinane - Quaternary ammonium salt - Carboxylic acid salt - Tertiary aliphatic amine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Thioether - Dialkylthioether - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organic salt - Amine - Organic zwitterion - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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

Propiedades químicas y físicas

• Punto de fusión (°C): 208-210°
• Peso molecular: 237.320 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 237.082 Da
• Monoisotopic Mass: 237.082 Da
• Topological Polar Surface Area: 65.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 233.000
• 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