2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile;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

C96H66F12N2O24S6 — CID 91247478

About 2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile;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

2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile;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 91247478) has the molecular formula C96H66F12N2O24S6 and a molecular weight of 2051.95 g/mol. Its IUPAC name is 2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile;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: 2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile;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: 91247478
• Molecular Formula: C96H66F12N2O24S6
• Molecular Weight: 2051.95 g/mol
• Exact Mass: 2050.21
• IUPAC Name: 2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile;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(C(c2ccc(Oc3cccc(Oc4ccc(-c5ccc(Oc6cccc(C)c6C#N)cc5)cc4)c3C#N)cc2)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C53H38F6O20S6.C43H28F6N2O4/c1-31-3-20-40(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;1-27-5-3-6-38(36(27)25-50)53-33-17-9-28(10-18-33)29-11-19-34(20-12-29)54-39-7-4-8-40(37(39)26-51)55-35-23-15-31(16-24-35)41(42(44,45)46,43(47,48)49)30-13-21-32(52-2)22-14-30/h3-30,60-61H,1-2H3,(H,66,67,68)(H,69,70,71);3-24H,1-2H3
• InChIKey: MYELODGQPQNMEX-UHFFFAOYSA-N
• XLogP: 25.68
• TPSA: 375.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2051.95
LogP ≤ 5	25.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

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 2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile;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 2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile;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 91247478) is 2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile;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 2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile;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 2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile;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(C(c2ccc(Oc3cccc(Oc4ccc(-c5ccc(Oc6cccc(C)c6C#N)cc5)cc4)c3C#N)cc2)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of 2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile;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 MYELODGQPQNMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38F6O20S6.C43H28F6N2O4/c1-31-3-20-40(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;1-27-5-3-6-38(36(27)25-50)53-33-17-9-28(10-18-33)29-11-19-34(20-12-29)54-39-7-4-8-40(37(39)26-51)55-35-23-15-31(16-24-35)41(42(44,45)46,43(47,48)49)30-13-21-32(52-2)22-14-30/h3-30,60-61H,1-2H3,(H,66,67,68)(H,69,70,71);3-24H,1-2H3.

What are the key properties of 2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile;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?

2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile;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 2051.95 g/mol, XLogP of 25.68, 32 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenyl]phenoxy]-6-methylbenzonitrile;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 91247478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).