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

• ChemBase ID: 97079
• Molecular Formular: C23H17F9O4S2
• Molecular Mass: 592.4943088
• Monoisotopic Mass: 592.042455
• SMILES: S(c1ccc(cc1)OC)(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: COc1ccc(cc1)S(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C23H17F9O4S2/c1-35-16-12-14-19(15-13-16)37(17-8-4-2-5-9-17,18-10-6-3-7-11-18)36-38(33,34)23(31,32)21(26,27)20(24,25)22(28,29)30/h2-15H,1H3
• InChIKey: OPSZACNLRHZKST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04038888
• PubChem SID: 162083703
• PubChem CID: 2782328

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.6146
• LogD (pH = 7.4): 8.6146
• Log P: 8.6146
• Molar Refractivity: 119.7344 cm^3
• Polarizability: 46.31185 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Corrosive

DETAILS

Apollo Scientific Ltd - PC3899

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