1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]acetyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate

C120H94F42O33S8 — CID 159656788

About 1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]acetyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate

1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]acetyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate (PubChem CID 159656788) has the molecular formula C120H94F42O33S8 and a molecular weight of 3118.49 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]acetyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]acetyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate
• PubChem CID: 159656788
• Molecular Formula: C120H94F42O33S8
• Molecular Weight: 3118.49 g/mol
• Exact Mass: 3116.28
• IUPAC Name: 1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]acetyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate
• SMILES: CC(CS(=O)(=O)[O-])(OC(=O)C12CC3CC(CC(C(=O)Oc4ccc([S+](c5ccccc5)c5ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc5)cc4)(C3)C1)C2)C(F)(F)F.O=C(COc1ccc([S+](c2ccccc2)c2ccc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc2)cc1)OCC(O)(C(F)(F)F)C(F)(F)F.O=C(COc1ccc([S+](c2ccccc2)c2ccc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc2)cc1)OCCC(O)(C(F)(F)F)C(F)(F)F.O=C(COc1ccc([S+](c2ccccc2)c2ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc2)cc1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-]
• InChI: InChI=1S/C38H35F9O9S2.C28H21F11O8S2.2C27H19F11O8S2/c1-32(36(39,40)41,22-58(51,52)53)56-31(49)34-18-23-15-24(19-34)17-33(16-23,20-34)30(48)55-26-9-13-29(14-10-26)57(27-5-3-2-4-6-27)28-11-7-25(8-12-28)54-21-35(50,37(42,43)44)38(45,46)47;29-25(30,31)23(26(32,33)49(42,43)44)47-18-8-12-21(13-9-18)48(19-4-2-1-3-5-19)20-10-6-17(7-11-20)46-16-22(40)45-15-14-24(41,27(34,35)36)28(37,38)39;28-24(29,30)22(25(31,32)48(41,42)43)46-17-8-12-20(13-9-17)47(18-4-2-1-3-5-18)19-10-6-16(7-11-19)44-14-21(39)45-15-23(40,26(33,34)35)27(36,37)38;28-24(29,30)22(25(31,32)48(41,42)43)46-21(39)14-44-16-6-10-19(11-7-16)47(18-4-2-1-3-5-18)20-12-8-17(9-13-20)45-15-23(40,26(33,34)35)27(36,37)38/h2-14,23-24,50H,15-22H2,1H3;1-13,23,41H,14-16H2;2*1-13,22,40H,14-15H2
• InChIKey: MSGXCRILBNPOHM-UHFFFAOYSA-N
• XLogP: 26.33
• TPSA: 505.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 49
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3118.49
LogP ≤ 5	26.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]acetyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate?

The IUPAC name of 1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]acetyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate (CID 159656788) is 1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]acetyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate.

What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]acetyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate?

The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]acetyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate is CC(CS(=O)(=O)[O-])(OC(=O)C12CC3CC(CC(C(=O)Oc4ccc([S+](c5ccccc5)c5ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc5)cc4)(C3)C1)C2)C(F)(F)F.O=C(COc1ccc([S+](c2ccccc2)c2ccc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc2)cc1)OCC(O)(C(F)(F)F)C(F)(F)F.O=C(COc1ccc([S+](c2ccccc2)c2ccc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc2)cc1)OCCC(O)(C(F)(F)F)C(F)(F)F.O=C(COc1ccc([S+](c2ccccc2)c2ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc2)cc1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].

What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]acetyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate?

The InChIKey is MSGXCRILBNPOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F9O9S2.C28H21F11O8S2.2C27H19F11O8S2/c1-32(36(39,40)41,22-58(51,52)53)56-31(49)34-18-23-15-24(19-34)17-33(16-23,20-34)30(48)55-26-9-13-29(14-10-26)57(27-5-3-2-4-6-27)28-11-7-25(8-12-28)54-21-35(50,37(42,43)44)38(45,46)47;29-25(30,31)23(26(32,33)49(42,43)44)47-18-8-12-21(13-9-18)48(19-4-2-1-3-5-19)20-10-6-17(7-11-20)46-16-22(40)45-15-14-24(41,27(34,35)36)28(37,38)39;28-24(29,30)22(25(31,32)48(41,42)43)46-17-8-12-20(13-9-17)47(18-4-2-1-3-5-18)19-10-6-16(7-11-19)44-14-21(39)45-15-23(40,26(33,34)35)27(36,37)38;28-24(29,30)22(25(31,32)48(41,42)43)46-21(39)14-44-16-6-10-19(11-7-16)47(18-4-2-1-3-5-18)20-12-8-17(9-13-20)45-15-23(40,26(33,34)35)27(36,37)38/h2-14,23-24,50H,15-22H2,1H3;1-13,23,41H,14-16H2;2*1-13,22,40H,14-15H2.

What are the key properties of 1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]acetyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate?

1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]acetyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate has a molecular weight of 3118.49 g/mol, XLogP of 26.33, 49 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]acetyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 159656788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).