5-Benzylsulfanylmethyl-furan-2-carboxylic acid - ≥97% , CAS No.91903-26-3

CAS: 91903-26-3 Cat. No.: B1366738 Molecular Weight: 248.3 PubChem CID: 740365

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CSCC2=CC=C(O2)C(=O)O
• IUPAC Name: 5-(benzylsulfanylmethyl)furan-2-carboxylic acid
• InChIKey: CRBLYLGNCNZCEG-UHFFFAOYSA-N
• INCHI: 1S/C13H12O3S/c14-13(15)12-7-6-11(16-12)9-17-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,14,15)
• Isomeric SMILES: C1=CC=C(C=C1)CSCC2=CC=C(O2)C(=O)O
• PubChem CID: 740365
• Molecular Weight: 248.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furans
      • Subclass Furoic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furans
• Subclass: Furoic acid and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Furoic acids
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furoic acid - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Dialkylthioether - Oxacycle - Organosulfur compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom.
• 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: 2.800
• 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: 251.000
• 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