4-(Furan-2-ylmethylsulfanylmethyl)-benzoic acid , CAS No.312517-86-5

CAS: 312517-86-5 Cat. No.: F1068025 Molecular Weight: 248.3 PubChem CID: 690681

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=COC(=C1)CSCC2=CC=C(C=C2)C(=O)O
• IUPAC Name: 4-(furan-2-ylmethylsulfanylmethyl)benzoic acid
• InChIKey: YKWFODPJEKPJPA-UHFFFAOYSA-N
• INCHI: 1S/C13H12O3S/c14-13(15)11-5-3-10(4-6-11)8-17-9-12-2-1-7-16-12/h1-7H,8-9H2,(H,14,15)
• Isomeric SMILES: C1=COC(=C1)CSCC2=CC=C(C=C2)C(=O)O
• PubChem CID: 690681
• Molecular Weight: 248.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzoyl derivatives Heteroaromatic compounds Furans Sulfenyl compounds Oxacyclic compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Furan - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Dialkylthioether - Oxacycle - Organoheterocyclic compound - Organosulfur compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 248.300 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 248.051 Da
• Monoisotopic Mass: 248.051 Da
• Topological Polar Surface Area: 75.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 249.000
• 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