diphenyl[4-(phenylsulfanyl)phenyl]sulfanium trifluoromethanesulfonate

• ChemBase ID: 146864
• Molecular Formular: C25H19F3O3S3
• Molecular Mass: 520.6067696
• Monoisotopic Mass: 520.04484213
• SMILES: c1ccc(cc1)Sc1ccc(cc1)[S+](c1ccccc1)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-]
• Canonical SMILES: c1ccc(cc1)Sc1ccc(cc1)[S+](c1ccccc1)c1ccccc1.FC(S(=O)(=O)[O-])(F)F
• InChI: InChI=1S/C24H19S2.CHF3O3S/c1-4-10-20(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;2-1(3,4)8(5,6)7/h1-19H;(H,5,6,7)/q+1;/p-1
• InChIKey: WEYUQUMMYNRIPP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl[4-(phenylsulfanyl)phenyl]sulfanium trifluoromethanesulfonate
• IUPAC Traditional name: diphenyl[4-(phenylsulfanyl)phenyl]sulfanium triflate
• Synonyms: (4-Phenylthiophenyl)diphenylsulfonium trifluoromethanesulfonate; (4-Phenylthiophenyl)diphenylsulfonium triflate; (4-苯硫基苯基)二苯基锍三氟甲基磺酸; (4-苯基硫代苯基)二苯基锍三氟甲磺酸

Database IDs

• CAS Number: 111281-12-0
• MDL Number: MFCD02683569
• PubChem SID: 24874595; 162241056
• PubChem CID: 16213836

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.1513925
• LogD (pH = 7.4): 6.1513925
• Log P: 6.1513925
• Molar Refractivity: 114.8628 cm^3
• Polarizability: 45.57398 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 81-85 °C(lit.)
• Absorption Wavelength: λmax 298 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C25H19F3O3S3

DETAILS

Sigma Aldrich - 527009

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