5-[4-[4-[2-[4-[2-cyano-3-[4-[4-(2-cyano-3-methylphenoxy)phenyl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methoxybenzenesulfonic acid;2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(trioxidanylsulfanyl)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid

C108H74F12N2O33S9 — CID 90984617

About 5-[4-[4-[2-[4-[2-cyano-3-[4-[4-(2-cyano-3-methylphenoxy)phenyl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methoxybenzenesulfonic acid;2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(trioxidanylsulfanyl)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid

5-[4-[4-[2-[4-[2-cyano-3-[4-[4-(2-cyano-3-methylphenoxy)phenyl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methoxybenzenesulfonic acid;2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(trioxidanylsulfanyl)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid (PubChem CID 90984617) has the molecular formula C108H74F12N2O33S9 and a molecular weight of 2444.34 g/mol. Its IUPAC name is 5-[4-[4-[2-[4-[2-cyano-3-[4-[4-(2-cyano-3-methylphenoxy)phenyl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methoxybenzenesulfonic acid;2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(trioxidanylsulfanyl)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[4-[4-[2-[4-[2-cyano-3-[4-[4-(2-cyano-3-methylphenoxy)phenyl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methoxybenzenesulfonic acid;2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(trioxidanylsulfanyl)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid
• PubChem CID: 90984617
• Molecular Formula: C108H74F12N2O33S9
• Molecular Weight: 2444.34 g/mol
• Exact Mass: 2442.15
• IUPAC Name: 5-[4-[4-[2-[4-[2-cyano-3-[4-[4-(2-cyano-3-methylphenoxy)phenyl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methoxybenzenesulfonic acid;2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(trioxidanylsulfanyl)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid
• SMILES: COc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(Oc7ccc(S(=O)(=O)c8ccc(C)c(SOOO)c8)cc7S(=O)(=O)O)cc6)cc5)c(SOOO)c4)cc3S(=O)(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1.COc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5cccc(Oc6ccc(-c7ccc(Oc8cccc(C)c8C#N)cc7)cc6)c5C#N)cc4)(C(F)(F)F)C(F)(F)F)cc3)c(SOOO)c2)cc1S(=O)(=O)O
• InChI: InChI=1S/C55H36F6N2O13S3.C53H38F6O20S6/c1-33-5-3-6-46(44(33)31-62)71-38-17-9-34(10-18-38)35-11-19-39(20-12-35)72-47-7-4-8-48(45(47)32-63)73-40-21-13-36(14-22-40)53(54(56,57)58,55(59,60)61)37-15-23-41(24-16-37)74-49-27-25-42(29-51(49)77-76-75-64)78(65,66)43-26-28-50(70-2)52(30-43)79(67,68)69;1-31-3-20-40(27-47(31)80-78-76-60)82(62,63)42-22-25-45(49(29-42)84(66,67)68)74-38-14-6-33(7-15-38)32-4-12-37(13-5-32)73-44-24-21-41(28-48(44)81-79-77-61)83(64,65)43-23-26-46(50(30-43)85(69,70)71)75-39-18-10-35(11-19-39)51(52(54,55)56,53(57,58)59)34-8-16-36(72-2)17-9-34/h3-30,64H,1-2H3,(H,67,68,69);3-30,60-61H,1-2H3,(H,66,67,68)(H,69,70,71)
• InChIKey: HCMFOOPUQGHKIG-UHFFFAOYSA-N
• XLogP: 27.98
• TPSA: 512.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 40
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2444.34
LogP ≤ 5	27.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-[4-[2-cyano-3-[4-[4-(2-cyano-3-methylphenoxy)phenyl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methoxybenzenesulfonic acid;2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(trioxidanylsulfanyl)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid?

The IUPAC name of 5-[4-[4-[2-[4-[2-cyano-3-[4-[4-(2-cyano-3-methylphenoxy)phenyl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methoxybenzenesulfonic acid;2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(trioxidanylsulfanyl)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid (CID 90984617) is 5-[4-[4-[2-[4-[2-cyano-3-[4-[4-(2-cyano-3-methylphenoxy)phenyl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methoxybenzenesulfonic acid;2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(trioxidanylsulfanyl)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid.

What is the SMILES notation for 5-[4-[4-[2-[4-[2-cyano-3-[4-[4-(2-cyano-3-methylphenoxy)phenyl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methoxybenzenesulfonic acid;2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(trioxidanylsulfanyl)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid?

The canonical SMILES for 5-[4-[4-[2-[4-[2-cyano-3-[4-[4-(2-cyano-3-methylphenoxy)phenyl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methoxybenzenesulfonic acid;2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(trioxidanylsulfanyl)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid is COc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(Oc7ccc(S(=O)(=O)c8ccc(C)c(SOOO)c8)cc7S(=O)(=O)O)cc6)cc5)c(SOOO)c4)cc3S(=O)(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1.COc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5cccc(Oc6ccc(-c7ccc(Oc8cccc(C)c8C#N)cc7)cc6)c5C#N)cc4)(C(F)(F)F)C(F)(F)F)cc3)c(SOOO)c2)cc1S(=O)(=O)O.

What is the InChIKey of 5-[4-[4-[2-[4-[2-cyano-3-[4-[4-(2-cyano-3-methylphenoxy)phenyl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methoxybenzenesulfonic acid;2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(trioxidanylsulfanyl)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid?

The InChIKey is HCMFOOPUQGHKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36F6N2O13S3.C53H38F6O20S6/c1-33-5-3-6-46(44(33)31-62)71-38-17-9-34(10-18-38)35-11-19-39(20-12-35)72-47-7-4-8-48(45(47)32-63)73-40-21-13-36(14-22-40)53(54(56,57)58,55(59,60)61)37-15-23-41(24-16-37)74-49-27-25-42(29-51(49)77-76-75-64)78(65,66)43-26-28-50(70-2)52(30-43)79(67,68)69;1-31-3-20-40(27-47(31)80-78-76-60)82(62,63)42-22-25-45(49(29-42)84(66,67)68)74-38-14-6-33(7-15-38)32-4-12-37(13-5-32)73-44-24-21-41(28-48(44)81-79-77-61)83(64,65)43-23-26-46(50(30-43)85(69,70)71)75-39-18-10-35(11-19-39)51(52(54,55)56,53(57,58)59)34-8-16-36(72-2)17-9-34/h3-30,64H,1-2H3,(H,67,68,69);3-30,60-61H,1-2H3,(H,66,67,68)(H,69,70,71).

What are the key properties of 5-[4-[4-[2-[4-[2-cyano-3-[4-[4-(2-cyano-3-methylphenoxy)phenyl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methoxybenzenesulfonic acid;2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(trioxidanylsulfanyl)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid?

5-[4-[4-[2-[4-[2-cyano-3-[4-[4-(2-cyano-3-methylphenoxy)phenyl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methoxybenzenesulfonic acid;2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(trioxidanylsulfanyl)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid has a molecular weight of 2444.34 g/mol, XLogP of 27.98, 40 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[2-[4-[2-cyano-3-[4-[4-(2-cyano-3-methylphenoxy)phenyl]phenoxy]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]sulfonyl-2-methoxybenzenesulfonic acid;2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(trioxidanylsulfanyl)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid is sourced from PubChem (CID 90984617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).