(4-tert-butylphenyl)diphenyl-$l^{4}-sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

• ChemBase ID: 97074
• Molecular Formular: C26H23F9O3S2
• Molecular Mass: 618.5746488
• Monoisotopic Mass: 618.09449058
• SMILES: S(c1ccccc1)(c1ccc(cc1)C(C)(C)C)(c1ccccc1)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: CC(c1ccc(cc1)S(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C)C
• InChI: InChI=1S/C26H23F9O3S2/c1-22(2,3)18-14-16-21(17-15-18)39(19-10-6-4-7-11-19,20-12-8-5-9-13-20)38-40(36,37)26(34,35)24(29,30)23(27,28)25(31,32)33/h4-17H,1-3H3
• InChIKey: CQMMBAKEVHCOQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-tert-butylphenyl)diphenyl-$l^{4}-sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• IUPAC Traditional name: (4-tert-butylphenyl)diphenyl-$l^{4}-sulfanyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• Synonyms: Diphenyl(4-t-butyl)sulphonium nonaflate

Database IDs

• MDL Number: MFCD04038887
• PubChem SID: 162083698
• PubChem CID: 2782330

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.4945
• LogD (pH = 7.4): 10.4945
• Log P: 10.4945
• Molar Refractivity: 131.9371 cm^3
• Polarizability: 50.84356 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Corrosive

DETAILS

Apollo Scientific Ltd - PC3893

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