(4-{[4-(diphenylsulfaniumyl)phenyl]sulfanyl}phenyl)diphenylsulfanium; diphenyl[4-(phenylsulfanyl)phenyl]sulfanium; tris(hexafluoro-λ5-phosphanuide)

• ChemBase ID: 146277
• Molecular Formular: C60H47F18P3S5
• Molecular Mass: 1363.2327206
• Monoisotopic Mass: 1362.12067435
• SMILES: c1ccc(cc1)Sc1ccc(cc1)[S+](c1ccccc1)c1ccccc1.c1ccc(cc1)[S+](c1ccccc1)c1ccc(cc1)Sc1ccc(cc1)[S+](c1ccccc1)c1ccccc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
• Canonical SMILES: c1ccc(cc1)[S+](c1ccccc1)c1ccc(cc1)Sc1ccc(cc1)[S+](c1ccccc1)c1ccccc1.c1ccc(cc1)Sc1ccc(cc1)[S+](c1ccccc1)c1ccccc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
• InChI: InChI=1S/C36H28S3.C24H19S2.3F6P/c1-5-13-31(14-6-1)38(32-15-7-2-8-16-32)35-25-21-29(22-26-35)37-30-23-27-36(28-24-30)39(33-17-9-3-10-18-33)34-19-11-4-12-20-34;1-4-10-20(11-5-1)25-21-16-18-24(19-17-21)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23;3*1-7(2,3,4,5)6/h1-28H;1-19H;;;/q+2;+1;3*-1
• InChIKey: BXEZIWXFNSCYKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[4-(diphenylsulfaniumyl)phenyl]sulfanyl}phenyl)diphenylsulfanium; diphenyl[4-(phenylsulfanyl)phenyl]sulfanium; tris(hexafluoro-λ^5-phosphanuide)
• IUPAC Traditional name: (4-{[4-(diphenylsulfaniumyl)phenyl]sulfanyl}phenyl)diphenylsulfanium diphenyl[4-(phenylsulfanyl)phenyl]sulfanium trihexafluorophosphate
• Synonyms: Triarylsulfonium hexafluorophosphate salts, mixed; 三芳基锍六氟磷酸盐混合物

Database IDs

• CAS Number: 109037-77-6
• MDL Number: MFCD03412152
• PubChem SID: 24865433; 162240476
• PubChem CID: 16212623

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.14079
• LogD (pH = 7.4): 8.14079
• Log P: 8.14079
• Molar Refractivity: 170.9835 cm^3
• Polarizability: 68.1044 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.32 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Concentration: 50% in propylene carbonate

DETAILS

Sigma Aldrich - 407216

Packaging
25, 100 mL in glass bottle