tris(aminodiethylsulfanium) trifluoride

• ChemBase ID: 127011
• Molecular Formular: C12H36F3N3S3
• Molecular Mass: 375.6245496
• Monoisotopic Mass: 375.20234583
• SMILES: [F-].[F-].[F-].N[S+](CC)CC.CC[S+](N)CC.CC[S+](N)CC
• Canonical SMILES: CC[S+](CC)N.CC[S+](CC)N.CC[S+](CC)N.[F-].[F-].[F-]
• InChI: InChI=1S/3C4H12NS.3FH/c3*1-3-6(5)4-2;;;/h3*3-5H2,1-2H3;3*1H/q3*+1;;;/p-3
• InChIKey: OJRFYRBETDFODT-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(aminodiethylsulfanium) trifluoride
• IUPAC Traditional name: tris(aminodiethylsulfanium) trifluoride
• Synonyms: Diethylaminosulfur trifluoride

Database IDs

• CAS Number: 38078-09-0
• PubChem SID: 162221334
• PubChem CID: 21120236
• Chemspider ID: 110068
• Wikipedia Title: Diethylaminosulfur_trifluoride

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7144713
• LogD (pH = 7.4): -0.7144713
• Log P: -0.7144713
• Molar Refractivity: 34.0082 cm^3
• Polarizability: 13.059433 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Reacts violently in water
• Apperance: colourless oil
• Boiling Point: 30-32 °C at 3 mmHg
• Density: 1.220 g/cm^3

Safety Information

• Main Hazard: Very hazardous, can be explosive

Product Information

• Purity: 97%