methyl[4-(methylsulfanyl)phenyl]phenylsulfanium trifluoromethanesulfonate

• ChemBase ID: 146656
• Molecular Formular: C15H15F3O3S3
• Molecular Mass: 396.4680096
• Monoisotopic Mass: 396.013542
• SMILES: CSc1ccc(cc1)[S+](C)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.CSc1ccc(cc1)[S+](c1ccccc1)C
• InChI: InChI=1S/C14H15S2.CHF3O3S/c1-15-12-8-10-14(11-9-12)16(2)13-6-4-3-5-7-13;2-1(3,4)8(5,6)7/h3-11H,1-2H3;(H,5,6,7)/q+1;/p-1
• InChIKey: OEMQHKIRYKSFQC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[4-(methylsulfanyl)phenyl]phenylsulfanium trifluoromethanesulfonate
• IUPAC Traditional name: methyl[4-(methylsulfanyl)phenyl]phenylsulfanium triflate
• Synonyms: (4-Methylthiophenyl)methyl phenyl sulfonium trifluoromethanesulfonate; (4-Methylthiophenyl)methyl phenyl sulfonium triflate; (4-甲基噻吩基)甲基苯基锍三氟甲磺酸

Database IDs

• CAS Number: 187868-29-7
• MDL Number: MFCD02683570
• PubChem SID: 24874596; 162240849
• PubChem CID: 10786924

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2442355
• LogD (pH = 7.4): 3.2442355
• Log P: 3.2442355
• Molar Refractivity: 75.0124 cm^3
• Polarizability: 30.033989 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-79 °C(lit.)
• Absorption Wavelength: λmax 290 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): C15H15F3O3S3

DETAILS

Sigma Aldrich - 527017

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