[4-(methylsulfanyl)phenyl](phenyl)methyl-$l^{4}-sulfanyl trifluoromethanesulfonate

• ChemBase ID: 98418
• Molecular Formular: C15H15F3O3S3
• Molecular Mass: 396.4680096
• Monoisotopic Mass: 396.013542
• SMILES: S(c1ccc(cc1)SC)(c1ccccc1)(OS(=O)(=O)C(F)(F)F)C
• Canonical SMILES: CSc1ccc(cc1)S(c1ccccc1)(OS(=O)(=O)C(F)(F)F)C
• InChI: InChI=1S/C15H15F3O3S3/c1-22-12-8-10-14(11-9-12)23(2,13-6-4-3-5-7-13)21-24(19,20)15(16,17)18/h3-11H,1-2H3
• InChIKey: MULHOHJEFXGPJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(methylsulfanyl)phenyl](phenyl)methyl-$l^{4}-sulfanyl trifluoromethanesulfonate
• IUPAC Traditional name: [4-(methylsulfanyl)phenyl](phenyl)methyl-$l^{4}-sulfanyl trifluoromethanesulfonate
• Synonyms: Methylphenyl(4-thiomethylphenyl)sulphonium triflate

Database IDs

• MDL Number: MFCD04038885
• PubChem SID: 162084850
• PubChem CID: 2782389

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.2197
• LogD (pH = 7.4): 6.2197
• Log P: 6.2197
• Molar Refractivity: 91.0109 cm^3
• Polarizability: 36.38639 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 76-77°C

Safety Information

• Storage Warning: Irritant