[2-({diphenyl[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]-λ4-sulfanyl}oxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene

• ChemBase ID: 145010
• Molecular Formular: C30H20F12O2S
• Molecular Mass: 672.5244384
• Monoisotopic Mass: 672.09923952
• SMILES: c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)OS(c1ccccc1)(c1ccccc1)OC(c1ccccc1)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)(c1ccccc1)OS(c1ccccc1)(c1ccccc1)OC(C(F)(F)F)(C(F)(F)F)c1ccccc1)(F)F
• InChI: InChI=1S/C30H20F12O2S/c31-27(32,33)25(28(34,35)36,21-13-5-1-6-14-21)43-45(23-17-9-3-10-18-23,24-19-11-4-12-20-24)44-26(29(37,38)39,30(40,41)42)22-15-7-2-8-16-22/h1-20H
• InChIKey: RMIBJVUYNZSLSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-({diphenyl[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]-λ^4-sulfanyl}oxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene
• IUPAC Traditional name: [2-({diphenyl[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]-λ^4-sulfanyl}oxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene
• Synonyms: Bis[α,α-bis(trifluoromethyl)benzenemethanolato]diphenylsulfur; Bis[α,α-bis(trifluoromethyl)benzyloxy]diphenylsulfur; Martin Sulfurane Dehydrating agent; 双[α,α-双(三氟甲基)苄氧基]二苯硫; 双[Α,Α-双(三氟甲基)苯甲醇合]二苯硫

Database IDs

• CAS Number: 32133-82-7
• MDL Number: MFCD00010662
• Beilstein Number: 1416879
• PubChem SID: 24866821; 162239220
• PubChem CID: 3608068

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.750434
• LogD (pH = 7.4): 10.750434
• Log P: 10.750434
• Molar Refractivity: 140.9434 cm^3
• Polarizability: 52.76269 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 106-108 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3261 8/PG 3

Product Information

• Grade: technical grade
• Linear Formula: [C6H5C(CF3)2O]2S(C6H5)2

DETAILS

Sigma Aldrich - 428841

Packaging
1, 5 g in glass bottle
Application
Versatile dehydrating and oxidizing agent. For chemistry and references, see Aldrichimica Acta .1