2-[4-[4-[2-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfonic acid;[5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-4-(1,1,2,2-tetrafluoro-2-sulfoethyl)sulfanylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium;iodomethane;methane;iodide

C116H104F32I2N2O16S6 — CID 161118918

About 2-[4-[4-[2-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfonic acid;[5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-4-(1,1,2,2-tetrafluoro-2-sulfoethyl)sulfanylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium;iodomethane;methane;iodide

2-[4-[4-[2-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfonic acid;[5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-4-(1,1,2,2-tetrafluoro-2-sulfoethyl)sulfanylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium;iodomethane;methane;iodide (PubChem CID 161118918) has the molecular formula C116H104F32I2N2O16S6 and a molecular weight of 2836.25 g/mol. Its IUPAC name is 2-[4-[4-[2-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfonic acid;[5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-4-(1,1,2,2-tetrafluoro-2-sulfoethyl)sulfanylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium;iodomethane;methane;iodide.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfonic acid;[5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-4-(1,1,2,2-tetrafluoro-2-sulfoethyl)sulfanylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium;iodomethane;methane;iodide
• PubChem CID: 161118918
• Molecular Formula: C116H104F32I2N2O16S6
• Molecular Weight: 2836.25 g/mol
• Exact Mass: 2834.33
• IUPAC Name: 2-[4-[4-[2-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfonic acid;[5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-4-(1,1,2,2-tetrafluoro-2-sulfoethyl)sulfanylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium;iodomethane;methane;iodide
• SMILES: C.C.C.C.CI.Cc1ccc(C(c2ccc(Oc3cc(Oc4ccc(C(c5ccc(Oc6ccc(S(=O)(=O)c7ccc(C)c(CN(C)C)c7)cc6)cc5)(C(F)(F)F)C(F)(F)F)cc4)ccc3SC(F)(F)C(F)(F)S(=O)(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1.Cc1ccc(C(c2ccc(Oc3cc(Oc4ccc(C(c5ccc(Oc6ccc(S(=O)(=O)c7ccc(C)c(C[N+](C)(C)C)c7)cc6)cc5)(C(F)(F)F)C(F)(F)F)cc4)ccc3SC(F)(F)C(F)(F)S(=O)(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1.[I-]
• InChI: InChI=1S/C56H43F16NO8S3.C55H41F16NO8S3.CH3I.4CH4.HI/c1-33-6-9-36(10-7-33)49(51(57,58)59,52(60,61)62)39-15-21-43(22-16-39)81-47-31-44(25-29-48(47)82-55(69,70)56(71,72)84(76,77)78)80-41-19-13-38(14-20-41)50(53(63,64)65,54(66,67)68)37-11-17-40(18-12-37)79-42-23-27-45(28-24-42)83(74,75)46-26-8-34(2)35(30-46)32-73(3,4)5;1-32-5-8-35(9-6-32)48(50(56,57)58,51(59,60)61)38-14-20-42(21-15-38)80-46-30-43(24-28-47(46)81-54(68,69)55(70,71)83(75,76)77)79-40-18-12-37(13-19-40)49(52(62,63)64,53(65,66)67)36-10-16-39(17-11-36)78-41-22-26-44(27-23-41)82(73,74)45-25-7-33(2)34(29-45)31-72(3)4;1-2;;;;;/h6-31H,32H2,1-5H3;5-30H,31H2,1-4H3,(H,75,76,77);1H3;4*1H4;1H
• InChIKey: YFWXHXPJNSSLLA-UHFFFAOYSA-N
• XLogP: 33.87
• TPSA: 235.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 36
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2836.25
LogP ≤ 5	33.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfonic acid;[5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-4-(1,1,2,2-tetrafluoro-2-sulfoethyl)sulfanylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium;iodomethane;methane;iodide?

The IUPAC name of 2-[4-[4-[2-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfonic acid;[5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-4-(1,1,2,2-tetrafluoro-2-sulfoethyl)sulfanylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium;iodomethane;methane;iodide (CID 161118918) is 2-[4-[4-[2-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfonic acid;[5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-4-(1,1,2,2-tetrafluoro-2-sulfoethyl)sulfanylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium;iodomethane;methane;iodide.

What is the SMILES notation for 2-[4-[4-[2-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfonic acid;[5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-4-(1,1,2,2-tetrafluoro-2-sulfoethyl)sulfanylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium;iodomethane;methane;iodide?

The canonical SMILES for 2-[4-[4-[2-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfonic acid;[5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-4-(1,1,2,2-tetrafluoro-2-sulfoethyl)sulfanylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium;iodomethane;methane;iodide is C.C.C.C.CI.Cc1ccc(C(c2ccc(Oc3cc(Oc4ccc(C(c5ccc(Oc6ccc(S(=O)(=O)c7ccc(C)c(CN(C)C)c7)cc6)cc5)(C(F)(F)F)C(F)(F)F)cc4)ccc3SC(F)(F)C(F)(F)S(=O)(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1.Cc1ccc(C(c2ccc(Oc3cc(Oc4ccc(C(c5ccc(Oc6ccc(S(=O)(=O)c7ccc(C)c(C[N+](C)(C)C)c7)cc6)cc5)(C(F)(F)F)C(F)(F)F)cc4)ccc3SC(F)(F)C(F)(F)S(=O)(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1.[I-].

What is the InChIKey of 2-[4-[4-[2-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfonic acid;[5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-4-(1,1,2,2-tetrafluoro-2-sulfoethyl)sulfanylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium;iodomethane;methane;iodide?

The InChIKey is YFWXHXPJNSSLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H43F16NO8S3.C55H41F16NO8S3.CH3I.4CH4.HI/c1-33-6-9-36(10-7-33)49(51(57,58)59,52(60,61)62)39-15-21-43(22-16-39)81-47-31-44(25-29-48(47)82-55(69,70)56(71,72)84(76,77)78)80-41-19-13-38(14-20-41)50(53(63,64)65,54(66,67)68)37-11-17-40(18-12-37)79-42-23-27-45(28-24-42)83(74,75)46-26-8-34(2)35(30-46)32-73(3,4)5;1-32-5-8-35(9-6-32)48(50(56,57)58,51(59,60)61)38-14-20-42(21-15-38)80-46-30-43(24-28-47(46)81-54(68,69)55(70,71)83(75,76)77)79-40-18-12-37(13-19-40)49(52(62,63)64,53(65,66)67)36-10-16-39(17-11-36)78-41-22-26-44(27-23-41)82(73,74)45-25-7-33(2)34(29-45)31-72(3)4;1-2;;;;;/h6-31H,32H2,1-5H3;5-30H,31H2,1-4H3,(H,75,76,77);1H3;4*1H4;1H.

What are the key properties of 2-[4-[4-[2-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfonic acid;[5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-4-(1,1,2,2-tetrafluoro-2-sulfoethyl)sulfanylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium;iodomethane;methane;iodide?

2-[4-[4-[2-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfonic acid;[5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-4-(1,1,2,2-tetrafluoro-2-sulfoethyl)sulfanylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium;iodomethane;methane;iodide has a molecular weight of 2836.25 g/mol, XLogP of 33.87, 36 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[4-[4-[3-[(dimethylamino)methyl]-4-methylphenyl]sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfanyl-1,1,2,2-tetrafluoroethanesulfonic acid;[5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-4-(1,1,2,2-tetrafluoro-2-sulfoethyl)sulfanylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium;iodomethane;methane;iodide is sourced from PubChem (CID 161118918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).