1,1,1-trifluoro-N-trifluoromethanesulfonyl-N-[tris(N-trifluoromethanesulfonyltrifluoromethanesulfonamido)stannyl]methanesulfonamide; hexakis(methanesulfinylmethane)

• ChemBase ID: 144544
• Molecular Formular: C20H36F24N4O22S14Sn
• Molecular Mass: 1708.0861168
• Monoisotopic Mass: 1707.65498409
• SMILES: CS(=O)C.CS(=O)C.CS(=O)C.CS(=O)C.CS(=O)C.CS(=O)C.C(F)(F)(F)S(=O)(=O)N(S(=O)(=O)C(F)(F)F)[Sn](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)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)[Sn](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)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)(F)F.CS(=O)C.CS(=O)C.CS(=O)C.CS(=O)C.CS(=O)C.CS(=O)C
• InChI: InChI=1S/4C2F6NO4S2.6C2H6OS.Sn/c4*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;6*1-4(2)3;/h;;;;6*1-2H3;/q4*-1;;;;;;;+4
• InChIKey: SMVVMSYLGHHNFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-N-trifluoromethanesulfonyl-N-[tris(N-trifluoromethanesulfonyltrifluoromethanesulfonamido)stannyl]methanesulfonamide; hexakis(methanesulfinylmethane)
• IUPAC Traditional name: 1,1,1-trifluoro-N-trifluoromethanesulfonyl-N-[tris(N-trifluoromethanesulfonyltrifluoromethanesulfonamido)stannyl]methanesulfonamide; hexakis(dimethyl sulfoxide)
• Synonyms: 1,1,1-Trifluoro-N-[(trifluoromethyl)sulfonyl]-N-[tris[bis[(trifluoromethyl)sulfonyl]amino]stannyl]-methanesulfonamide; Sn(IV) triflimate complex; Sn(NTf2)4-6·DMSO; Sn(NTf2)4; Tin(IV) tetrakis(trifluoromethanesulfonimide)

Database IDs

• CAS Number: 919356-21-1
• PubChem SID: 162238756
• PubChem CID: 71311098

CALCULATED PROPERTIES

• H Acceptors: 16
• H Donor: 0
• LogD (pH = 5.5): 5.8744
• LogD (pH = 7.4): 5.8744
• Log P: 5.8744
• Molar Refractivity: 125.3384 cm^3
• Polarizability: 61.770798 Å^3
• Polar Surface Area: 286.08 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 21-25-36/38-48/23/25-50/53
• Safety Statements: 35-36/37/39-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H400
• GHS Precautionary statements: P273-P301 + P310-P305 + P351 + P338

Product Information

• Linear Formula: Sn[N[(SO2CF3)2]]4

DETAILS

Sigma Aldrich - 739502

General description
May contain ca. 3-5% Free DMSO
Packaging
1, 5 g in glass bottle