3-Methoxy-4-[(phenylsulfanyl)methyl]benzaldehyde - ≥97% , CAS No.438532-51-5

CAS: 438532-51-5 Cat. No.: M1010400 Molecular Weight: 258.34 PubChem CID: 4511561

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)C=O)CSC2=CC=CC=C2
• IUPAC Name: 3-methoxy-4-(phenylsulfanylmethyl)benzaldehyde
• InChIKey: VOLJUMSIVYCPEJ-UHFFFAOYSA-N
• INCHI: 1S/C15H14O2S/c1-17-15-9-12(10-16)7-8-13(15)11-18-14-5-3-2-4-6-14/h2-10H,11H2,1H3
• Isomeric SMILES: COC1=C(C=CC(=C1)C=O)CSC2=CC=CC=C2
• PubChem CID: 4511561
• Molecular Weight: 258.34

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Thiophenol ethers Phenoxy compounds Methoxybenzenes Benzaldehydes Anisoles Alkylarylthioethers Alkyl aryl ethers Sulfenyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anisole - Benzaldehyde - Benzoyl - Phenol ether - Thiophenol ether - Methoxybenzene - Aryl thioether - Phenoxy compound - Aryl-aldehyde - Alkyl aryl ether - Alkylarylthioether - Thioether - Sulfenyl compound - Ether - Organosulfur compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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: 258.300 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 258.071 Da
• Monoisotopic Mass: 258.071 Da
• Topological Polar Surface Area: 51.600 Ų
• Heavy Atom Count: 18
• 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