3-methoxy-4-[(phenylsulfanyl)methyl]benzaldehyde

• ChemBase ID: 283518
• Molecular Formular: C15H14O2S
• Molecular Mass: 258.33546
• Monoisotopic Mass: 258.07145069
• SMILES: c1(c(cc(C=O)cc1)OC)CSc1ccccc1
• Canonical SMILES: COc1cc(C=O)ccc1CSc1ccccc1
• InChI: 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
• InChIKey: VOLJUMSIVYCPEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[(phenylsulfanyl)methyl]benzaldehyde
• IUPAC Traditional name: 3-methoxy-4-[(phenylsulfanyl)methyl]benzaldehyde
• Synonyms: 3-methoxy-4-[(phenylsulfanyl)methyl]benzaldehyde

Database IDs

• MDL Number: MFCD02056409
• PubChem SID: 180669049
• PubChem CID: 4511561

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7769892
• LogD (pH = 7.4): 3.7769892
• Log P: 3.7769892
• Molar Refractivity: 76.5259 cm^3
• Polarizability: 29.22537 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.906

Product Information

• Purity: 95%