N-[bis(N-trifluoromethanesulfonyltrifluoromethanesulfonamido)scandio]-1,1,1-trifluoro-N-trifluoromethanesulfonylmethanesulfonamide

• ChemBase ID: 138120
• Molecular Formular: C6F18N3O12S6Sc
• Molecular Mass: 885.3942676
• Monoisotopic Mass: 884.70779332
• SMILES: C(F)(F)(F)S(=O)(=O)N(S(=O)(=O)C(F)(F)F)[Sc](N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)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)[Sc](N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)(F)F
• InChI: InChI=1S/3C2F6NO4S2.Sc/c3*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/q3*-1;+3
• InChIKey: FUXLYEZEIZAKTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[bis(N-trifluoromethanesulfonyltrifluoromethanesulfonamido)scandio]-1,1,1-trifluoro-N-trifluoromethanesulfonylmethanesulfonamide
• IUPAC Traditional name: N-[bis(N-trifluoromethanesulfonyltrifluoromethanesulfonamido)scandio]-1,1,1-trifluoro-N-trifluoromethanesulfonylmethanesulfonamide
• Synonyms: 1,1,1-Trifluoro-N-[(trifluoromethyl)sulfonyl]methanesulfonamide scandium derivative; Scandium(III) trifluoromethanesulfonimide

Database IDs

• CAS Number: 176726-07-1
• MDL Number: MFCD03427000
• PubChem SID: 162232378
• PubChem CID: 4101459

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 8.5308
• LogD (pH = 7.4): 8.5308
• Log P: 8.5308
• Molar Refractivity: 94.0038 cm^3
• Polarizability: 45.095898 Å^3
• Polar Surface Area: 214.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 129-139 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 1759 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: Sc[N(SO2CF3)2]3

DETAILS

Sigma Aldrich - 470589

Packaging
Packaged in ampules