(dimethylamino)(methyl)oxo(phenyl)-$l^{6}-sulfanium; tetrafluoroboranuide

• ChemBase ID: 21411
• Molecular Formular: C9H14BF4NOS
• Molecular Mass: 271.0831728
• Monoisotopic Mass: 271.08252835
• SMILES: c1cccc(c1)[S+](=O)(N(C)C)C.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.CN([S+](=O)(c1ccccc1)C)C
• InChI: InChI=1S/C9H14NOS.BF4/c1-10(2)12(3,11)9-7-5-4-6-8-9;2-1(3,4)5/h4-8H,1-3H3;/q+1;-1
• InChIKey: UWILSOUJFCSHMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (dimethylamino)(methyl)oxo(phenyl)-$l^{6}-sulfanium; tetrafluoroboranuide
• IUPAC Traditional name: (dimethylamino)(methyl)oxo(phenyl)-$l^{6}-sulfanium tetrafluoroborate
• Synonyms: (Dimethylamino)methylphenyloxosulfonium tetrafluoroborate

Database IDs

• CAS Number: 21077-81-6
• MDL Number: MFCD08741486
• PubChem SID: 160984718
• PubChem CID: 11065536

CALCULATED PROPERTIES

• Acid pKa: -11.779473
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.38782442
• LogD (pH = 7.4): -0.38782442
• Log P: -0.38782442
• Molar Refractivity: 54.1121 cm^3
• Polarizability: 21.647852 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120°C

Safety Information

• Storage Warning: IRRITANT, MOISTURE SENSITIVE
• TSCA Listed: false

Product Information

• Purity: 95%