(2-bromoethyl)diphenylsulfanium trifluoromethanesulfonate

• ChemBase ID: 141774
• Molecular Formular: C15H14BrF3O3S2
• Molecular Mass: 443.2990696
• Monoisotopic Mass: 441.95198297
• SMILES: c1ccc(cc1)[S+](CCBr)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.BrCC[S+](c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H14BrS.CHF3O3S/c15-11-12-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;2-1(3,4)8(5,6)7/h1-10H,11-12H2;(H,5,6,7)/q+1;/p-1
• InChIKey: SAXNFOVPRAUGNK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromoethyl)diphenylsulfanium trifluoromethanesulfonate
• IUPAC Traditional name: (2-bromoethyl)diphenylsulfanium triflate
• Synonyms: (2-Bromoethyl)diphenylsulfonium trifluoromethanesulfonate; (2-溴乙基)二苯基锍三氟甲磺酸盐

Database IDs

• CAS Number: 247129-85-7
• MDL Number: MFCD12546049
• PubChem SID: 162236008
• PubChem CID: 25193077

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2063181
• LogD (pH = 7.4): 3.2063181
• Log P: 3.2063181
• Molar Refractivity: 74.7835 cm^3
• Polarizability: 29.469856 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-90 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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

• Purity: 97%
• Empirical Formula (Hill Notation): C15H14BrF3O3S2

DETAILS

Sigma Aldrich - 706345

Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Sulfinylation reactions1
• Cyclization reactions2
• Annulation reactions3