4-[(4-chlorophenyl)sulfanyl]benzaldehyde

• ChemBase ID: 124407
• Molecular Formular: C13H9ClOS
• Molecular Mass: 248.72796
• Monoisotopic Mass: 248.00626359
• SMILES: S(c1ccc(C=O)cc1)c1ccc(Cl)cc1
• Canonical SMILES: O=Cc1ccc(cc1)Sc1ccc(cc1)Cl
• InChI: InChI=1S/C13H9ClOS/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-9H
• InChIKey: FIARHGLPZDXHLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chlorophenyl)sulfanyl]benzaldehyde
• IUPAC Traditional name: 4-[(4-chlorophenyl)sulfanyl]benzaldehyde
• Synonyms: 4-((4-chlorophenyl)thio)benzaldehyde

Database IDs

• PubChem SID: 162218760
• PubChem CID: 4307534

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4785423
• LogD (pH = 7.4): 4.4785423
• Log P: 4.4785423
• Molar Refractivity: 70.1309 cm^3
• Polarizability: 26.71002 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true