{4-[2-(tert-butoxy)-2-oxoethoxy]phenyl}diphenylsulfanium nonafluorobutane-1-sulfonate

• ChemBase ID: 97111
• Molecular Formular: C28H25F9O6S2
• Molecular Mass: 692.6101288
• Monoisotopic Mass: 692.0948845
• SMILES: [S+](c1ccccc1)(c1ccccc1)c1ccc(cc1)OCC(=O)OC(C)(C)C.FC(C(C(C(S(=O)(=O)[O-])(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(S(=O)(=O)[O-])(F)F)(F)F)(C(F)(F)F)F.O=C(OC(C)(C)C)COc1ccc(cc1)[S+](c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H25O3S.C4HF9O3S/c1-24(2,3)27-23(25)18-26-19-14-16-22(17-15-19)28(20-10-6-4-7-11-20)21-12-8-5-9-13-21;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-17H,18H2,1-3H3;(H,14,15,16)/q+1;/p-1
• InChIKey: QGJXWNMBTQGAFT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-(tert-butoxy)-2-oxoethoxy]phenyl}diphenylsulfanium nonafluorobutane-1-sulfonate
• IUPAC Traditional name: {4-[2-(tert-butoxy)-2-oxoethoxy]phenyl}diphenylsulfanium nonafluorobutane-1-sulfonate
• Synonyms: tert-Butyl 2-[4-(diphenylsulphonium)phenoxy]acetate, nonaflate salt

Database IDs

• MDL Number: MFCD04038890
• PubChem SID: 162083732
• PubChem CID: 22057304

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4828086
• LogD (pH = 7.4): 4.4828086
• Log P: 4.4828086
• Molar Refractivity: 113.3012 cm^3
• Polarizability: 45.293373 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 62-63°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC3991

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