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

• ChemBase ID: 98549
• Molecular Formular: C23H17F9O3S2
• Molecular Mass: 576.4949088
• Monoisotopic Mass: 576.04754038
• SMILES: S(c1ccc(cc1)C)(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: Cc1ccc(cc1)S(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C23H17F9O3S2/c1-16-12-14-19(15-13-16)36(17-8-4-2-5-9-17,18-10-6-3-7-11-18)35-37(33,34)23(31,32)21(26,27)20(24,25)22(28,29)30/h2-15H,1H3
• InChIKey: YATIYGBRFSRDLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04038886
• PubChem SID: 162084957
• PubChem CID: 2782340

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.3345
• LogD (pH = 7.4): 9.3345
• Log P: 9.3345
• Molar Refractivity: 118.3124 cm^3
• Polarizability: 45.46822 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Corrosive

DETAILS

Apollo Scientific Ltd - PC5761

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