1-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfanyl]ethan-1-one

• ChemBase ID: 40955
• Molecular Formular: C14H10Cl2OS
• Molecular Mass: 297.1996
• Monoisotopic Mass: 295.9829413
• SMILES: C(=O)(c1ccc(cc1)Cl)CSc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)SCC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H10Cl2OS/c15-11-3-1-10(2-4-11)14(17)9-18-13-7-5-12(16)6-8-13/h1-8H,9H2
• InChIKey: HZGLGBYRTBNBHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfanyl]ethanone
• Synonyms: 1-(4-Chlorophenyl)-2-[(4-chlorophenyl)sulfanyl]-1-ethanone

Database IDs

• CAS Number: 33046-50-3
• MDL Number: MFCD00098687
• PubChem SID: 162045718
• PubChem CID: 2824667

CALCULATED PROPERTIES

• Acid pKa: 14.997104
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7304406
• LogD (pH = 7.4): 4.7304406
• Log P: 4.7304406
• Molar Refractivity: 78.4758 cm^3
• Polarizability: 30.433794 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 115 °C; 112-115°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%