4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2-trifluoro-3-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]propane-1-sulfonate

C111H115F29O22S6 — CID 159518297

About 4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2-trifluoro-3-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]propane-1-sulfonate

4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2-trifluoro-3-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]propane-1-sulfonate (PubChem CID 159518297) has the molecular formula C111H115F29O22S6 and a molecular weight of 2544.46 g/mol. Its IUPAC name is 4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2-trifluoro-3-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]propane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2-trifluoro-3-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]propane-1-sulfonate
• PubChem CID: 159518297
• Molecular Formula: C111H115F29O22S6
• Molecular Weight: 2544.46 g/mol
• Exact Mass: 2542.57
• IUPAC Name: 4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2-trifluoro-3-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]propane-1-sulfonate
• SMILES: CC(C)C(OC1C2CC3CC(C2)CC1C3)OC(COc1ccc([S+](c2ccccc2)c2ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc2)cc1)(C(F)(F)F)C(F)(F)F.CC(C)C(OC1CC2CC1C1CCCC21)OC(COc1ccc([S+](c2ccccc2)c2ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc2)cc1)(C(F)(F)F)C(F)(F)F.COCOC(COc1ccc([S+](c2ccc(OCC(F)C(F)(F)S(=O)(=O)[O-])cc2)c2ccc(OC(C)(C)C)cc2)cc1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/2C40H42F10O7S2.C31H31F9O8S2/c1-24(2)35(56-34-22-25-21-33(34)32-10-6-9-31(25)32)57-36(38(43,44)45,39(46,47)48)23-55-27-13-17-30(18-14-27)58(28-7-4-3-5-8-28)29-15-11-26(12-16-29)54-20-19-37(41,42)40(49,50)59(51,52)53;1-24(2)35(56-34-27-19-25-18-26(21-27)22-28(34)20-25)57-36(38(43,44)45,39(46,47)48)23-55-30-10-14-33(15-11-30)58(31-6-4-3-5-7-31)32-12-8-29(9-13-32)54-17-16-37(41,42)40(49,50)59(51,52)53;1-27(2,3)48-22-9-15-25(16-10-22)49(23-11-5-20(6-12-23)45-17-26(32)29(33,34)50(41,42)43)24-13-7-21(8-14-24)46-18-28(30(35,36)37,31(38,39)40)47-19-44-4/h3-5,7-8,11-18,24-25,31-35H,6,9-10,19-23H2,1-2H3;3-15,24-28,34-35H,16-23H2,1-2H3;5-16,26H,17-19H2,1-4H3
• InChIKey: MBMFSXOSGGJKCS-UHFFFAOYSA-N
• XLogP: 28.49
• TPSA: 291.59 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 49
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2544.46
LogP ≤ 5	28.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2-trifluoro-3-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]propane-1-sulfonate?

The IUPAC name of 4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2-trifluoro-3-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]propane-1-sulfonate (CID 159518297) is 4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2-trifluoro-3-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]propane-1-sulfonate.

What is the SMILES notation for 4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2-trifluoro-3-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]propane-1-sulfonate?

The canonical SMILES for 4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2-trifluoro-3-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]propane-1-sulfonate is CC(C)C(OC1C2CC3CC(C2)CC1C3)OC(COc1ccc([S+](c2ccccc2)c2ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc2)cc1)(C(F)(F)F)C(F)(F)F.CC(C)C(OC1CC2CC1C1CCCC21)OC(COc1ccc([S+](c2ccccc2)c2ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc2)cc1)(C(F)(F)F)C(F)(F)F.COCOC(COc1ccc([S+](c2ccc(OCC(F)C(F)(F)S(=O)(=O)[O-])cc2)c2ccc(OC(C)(C)C)cc2)cc1)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2-trifluoro-3-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]propane-1-sulfonate?

The InChIKey is MBMFSXOSGGJKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C40H42F10O7S2.C31H31F9O8S2/c1-24(2)35(56-34-22-25-21-33(34)32-10-6-9-31(25)32)57-36(38(43,44)45,39(46,47)48)23-55-27-13-17-30(18-14-27)58(28-7-4-3-5-8-28)29-15-11-26(12-16-29)54-20-19-37(41,42)40(49,50)59(51,52)53;1-24(2)35(56-34-27-19-25-18-26(21-27)22-28(34)20-25)57-36(38(43,44)45,39(46,47)48)23-55-30-10-14-33(15-11-30)58(31-6-4-3-5-7-31)32-12-8-29(9-13-32)54-17-16-37(41,42)40(49,50)59(51,52)53;1-27(2,3)48-22-9-15-25(16-10-22)49(23-11-5-20(6-12-23)45-17-26(32)29(33,34)50(41,42)43)24-13-7-21(8-14-24)46-18-28(30(35,36)37,31(38,39)40)47-19-44-4/h3-5,7-8,11-18,24-25,31-35H,6,9-10,19-23H2,1-2H3;3-15,24-28,34-35H,16-23H2,1-2H3;5-16,26H,17-19H2,1-4H3.

What are the key properties of 4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2-trifluoro-3-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]propane-1-sulfonate?

4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2-trifluoro-3-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]propane-1-sulfonate has a molecular weight of 2544.46 g/mol, XLogP of 28.49, 49 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[2-[1-(2-adamantyloxy)-2-methylpropoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2-trifluoro-3-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]propane-1-sulfonate is sourced from PubChem (CID 159518297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).