tris(4-tert-butylphenyl)sulfanium trifluoromethanesulfonate

• ChemBase ID: 147885
• Molecular Formular: C31H39F3O3S2
• Molecular Mass: 580.7647696
• Monoisotopic Mass: 580.22927177
• SMILES: CC(C)(C)c1ccc(cc1)[S+](c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.CC(c1ccc(cc1)[S+](c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)(C)C
• InChI: InChI=1S/C30H39S.CHF3O3S/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;2-1(3,4)8(5,6)7/h10-21H,1-9H3;(H,5,6,7)/q+1;/p-1
• InChIKey: HHMQUQRJNPTPAJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(4-tert-butylphenyl)sulfanium trifluoromethanesulfonate
• IUPAC Traditional name: tris(4-tert-butylphenyl)sulfanium triflate
• Synonyms: Tris(4-tert-butylphenyl)sulfonium trifluoromethanesulfonate; Tris(4-tert-butylphenyl)sulfonium triflate; 三(4-叔丁基苯基)硫鎓三氟甲磺酸盐; 三(4-叔丁基苯基)锍三氟甲磺酸盐

Database IDs

• CAS Number: 134708-14-8
• MDL Number: MFCD02683475
• PubChem SID: 162242066; 24877796
• PubChem CID: 16216935

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.597812
• LogD (pH = 7.4): 8.597812
• Log P: 8.597812
• Molar Refractivity: 138.1764 cm^3
• Polarizability: 54.83256 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: ethyl lactate: ~5%; PGMEA: <1%; γ-butyrolactone: ~25%
• Melting Point: 250-253 °C(lit.)
• Absorption Wavelength: λmax 201 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99% trace metals basis
• Grade: electronic grade
• Total Acid: <2 × 10-3 mol/kg
• Total Base: <2 × 10-3 mol/kg
• Linear Formula: [(CH3)3CC6H4]3SCF3SO3

DETAILS

Sigma Aldrich - 531030

Application
Cationic photoinitiator. Photoacid generator.
Packaging
1 g in poly bottle