tris(4-tert-butylphenyl)sulfanium nonafluorobutane-1-sulfonate

• ChemBase ID: 147531
• Molecular Formular: C34H39F9O3S2
• Molecular Mass: 730.7872888
• Monoisotopic Mass: 730.21969109
• SMILES: CC(C)(C)c1ccc(cc1)[S+](c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C.C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(C(F)(F)F)(F)F
• Canonical SMILES: FC(C(C(S(=O)(=O)[O-])(F)F)(F)F)(C(F)(F)F)F.CC(c1ccc(cc1)[S+](c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)(C)C
• InChI: InChI=1S/C30H39S.C4HF9O3S/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;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h10-21H,1-9H3;(H,14,15,16)/q+1;/p-1
• InChIKey: HWZAQSLOKICOMP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(4-tert-butylphenyl)sulfanium nonafluorobutane-1-sulfonate
• IUPAC Traditional name: tris(4-tert-butylphenyl)sulfanium nonafluorobutane-1-sulfonate
• Synonyms: Tris(4-tert-butylphenyl)sulfonium perfluoro-1-butanesulfonate; 三(4-叔丁基苯基)锍全氟-1-丁烷磺酸

Database IDs

• CAS Number: 241806-75-7
• MDL Number: MFCD02683477
• PubChem SID: 24877799; 162241719
• PubChem CID: 16216937

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: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: ethyl lactate: ~20%; PGMEA: ~3%; γ-butyrolactone: ~10%
• Melting Point: 194-197 °C(lit.)

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)3C6H4]3SC4F9SO3

DETAILS

Sigma Aldrich - 531073

Application
Cationic photoinitiator. Photoacid generator.
Packaging
1, 5 g in glass bottle