4-(4-methanesulfonylphenyl)-3-phenyl-2,3-dihydrofuran-2-one

• ChemBase ID: 293769
• Molecular Formular: C17H14O4S
• Molecular Mass: 314.35566
• Monoisotopic Mass: 314.06127993
• SMILES: CS(=O)(=O)c1ccc(cc1)C1=COC(=O)C1c1ccccc1
• Canonical SMILES: O=C1OC=C(C1c1ccccc1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-11,16H,1H3
• InChIKey: XDUFMONSXYEEQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methanesulfonylphenyl)-3-phenyl-2,3-dihydrofuran-2-one
• IUPAC Traditional name: 4-(4-methanesulfonylphenyl)-3-phenyl-3H-furan-2-one
• Synonyms: 4-[4-(Methylsulfonyl)phenyl]-3-phenylfuran-2(5H)-one

Database IDs

• CAS Number: 162011-90-7
• MDL Number: MFCD00935806
• PubChem SID: 180679300
• PubChem CID: 69758595

CALCULATED PROPERTIES

• Acid pKa: 11.997373
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.427861
• LogD (pH = 7.4): 2.42785
• Log P: 2.1945276
• Molar Refractivity: 83.4513 cm^3
• Polarizability: 33.12788 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%