tetrabutylazanium O-(fluorosulfonyl)oxidanidolate

• ChemBase ID: 156724
• Molecular Formular: C16H36FNO3S
• Molecular Mass: 341.5253432
• Monoisotopic Mass: 341.23999324
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[O-]S(=O)(=O)F
• Canonical SMILES: [O-]S(=O)(=O)F.CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C16H36N.FHO3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;(H,2,3,4)/q+1;/p-1
• InChIKey: OGVMFPTXLRFNIQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylazanium O-(fluorosulfonyl)oxidanidolate
• IUPAC Traditional name: tetrabutylammonium O-(fluorosulfonyl)oxidanidolate
• Synonyms: Tetrabutylammonium fluorosulfate; 氟硫酸四丁基铵

Database IDs

• CAS Number: 88504-81-8
• MDL Number: MFCD01863762
• PubChem SID: 162250861; 24850303
• PubChem CID: 13414498

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3234289
• LogD (pH = 7.4): 1.3234289
• Log P: 1.3234289
• Molar Refractivity: 91.3961 cm^3
• Polarizability: 31.734425 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-185 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C16H36FNO3S