1-[4-(benzenesulfonyl)phenyl]ethan-1-one

• ChemBase ID: 81379
• Molecular Formular: C14H12O3S
• Molecular Mass: 260.30828
• Monoisotopic Mass: 260.05071524
• SMILES: S(=O)(=O)(c1ccc(cc1)C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)c1ccc(cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H12O3S/c1-11(15)12-7-9-14(10-8-12)18(16,17)13-5-3-2-4-6-13/h2-10H,1H3
• InChIKey: FGFHDNIGKVTTLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzenesulfonyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(benzenesulfonyl)phenyl]ethanone
• Synonyms: 4'-(Phenylsulfonyl)acetophenone; 4-Acetyldiphenyl sulfone; 1-[4-(phenylsulphonyl)phenyl]ethan-1-one; 4-乙酰联苯砜

Database IDs

• CAS Number: 65085-83-8
• MDL Number: MFCD00173085; MFCD00209628
• PubChem SID: 162068498
• PubChem CID: 265878

CALCULATED PROPERTIES

• Acid pKa: 15.662419
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.485728
• LogD (pH = 7.4): 2.485728
• Log P: 2.485728
• Molar Refractivity: 69.993 cm^3
• Polarizability: 28.116774 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-140°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%