10-[(4-chlorophenyl)sulfanyl]anthracene-9-carbaldehyde

• ChemBase ID: 86201
• Molecular Formular: C21H13ClOS
• Molecular Mass: 348.84532
• Monoisotopic Mass: 348.03756372
• SMILES: S(c1c2c(c(c3ccccc13)C=O)cccc2)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1c2ccccc2c(c2c1cccc2)Sc1ccc(cc1)Cl
• InChI: InChI=1S/C21H13ClOS/c22-14-9-11-15(12-10-14)24-21-18-7-3-1-5-16(18)20(13-23)17-6-2-4-8-19(17)21/h1-13H
• InChIKey: GZVXIIRMLOKBHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[(4-chlorophenyl)sulfanyl]anthracene-9-carbaldehyde
• IUPAC Traditional name: 10-[(4-chlorophenyl)sulfanyl]anthracene-9-carbaldehyde
• Synonyms: 10-[(4-chlorophenyl)thio]anthracene-9-carboxaldehyde

Database IDs

• MDL Number: MFCD00278544
• PubChem SID: 162073317
• PubChem CID: 2797947

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.4574957
• LogD (pH = 7.4): 6.4574957
• Log P: 6.4574957
• Molar Refractivity: 103.0313 cm^3
• Polarizability: 41.866756 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false