1,1,1-trifluoro-N-trifluoromethanesulfonyl-N-[(N-trifluoromethanesulfonyltrifluoromethanesulfonamido)zincio]methanesulfonamide

• ChemBase ID: 143440
• Molecular Formular: C4F12N2O8S4Zn
• Molecular Mass: 625.6722384
• Monoisotopic Mass: 623.76372961
• SMILES: C(F)(F)(F)S(=O)(=O)N(S(=O)(=O)C(F)(F)F)[Zn]N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)N(S(=O)(=O)C(F)(F)F)[Zn]N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)(F)F
• InChI: InChI=1S/2C2F6NO4S2.Zn/c2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/q2*-1;+2
• InChIKey: QEORIOGPVTWFMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-N-trifluoromethanesulfonyl-N-[(N-trifluoromethanesulfonyltrifluoromethanesulfonamido)zincio]methanesulfonamide
• IUPAC Traditional name: 1,1,1-trifluoro-N-trifluoromethanesulfonyl-N-[(N-trifluoromethanesulfonyltrifluoromethanesulfonamido)zincio]methanesulfonamide
• Synonyms: Zn(NTf2)2; Zinc di[bis(trifluoromethylsulfonyl)imide]; 二[双(三氟甲基磺酰)亚胺]锌

Database IDs

• CAS Number: 168106-25-0
• MDL Number: MFCD16621474
• PubChem SID: 162237659
• PubChem CID: 14940315

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.9372
• LogD (pH = 7.4): 4.9372
• Log P: 4.9372
• Molar Refractivity: 62.6692 cm^3
• Polarizability: 31.7881 Å^3
• Polar Surface Area: 143.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 143-147 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C4F12N2O8S4Zn

DETAILS

Sigma Aldrich - 720755

Packaging
1 g in glass bottle
Application
Catalyst for:
• Enantioselective Friedel-Crafts alkylation of pyrroles with β-CF3 acrylates1
• Stereoselective Diels-Alder reaction2
• Tandem cyclopropane ring-opening / Conia-ene cyclization3
• Aromatic nitration4