dimethyl(2-oxo-2-phenylethyl)sulfanium; tetrafluoroboranuide

• ChemBase ID: 93242
• Molecular Formular: C10H13BF4OS
• Molecular Mass: 268.0792328
• Monoisotopic Mass: 268.07162932
• SMILES: O=C(c1ccccc1)C[S+](C)C.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.O=C(c1ccccc1)C[S+](C)C
• InChI: InChI=1S/C10H13OS.BF4/c1-12(2)8-10(11)9-6-4-3-5-7-9;2-1(3,4)5/h3-7H,8H2,1-2H3;/q+1;-1
• InChIKey: NYDZUKNJLPHOOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-oxo-2-phenylethyl)sulfanium; tetrafluoroboranuide
• IUPAC Traditional name: dimethyl(2-oxo-2-phenylethyl)sulfanium tetrafluoroborate
• Synonyms: Dimethylphenacylsulphonium tetrafluoroborate 98%

Database IDs

• CAS Number: 24806-57-3
• MDL Number: MFCD00191352
• PubChem SID: 162079927
• PubChem CID: 2737123

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.84365773
• LogD (pH = 7.4): 0.84365773
• Log P: 0.84365773
• Molar Refractivity: 52.4524 cm^3
• Polarizability: 21.178553 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170°C

Safety Information

• Storage Warning: Corrosive