[5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile

C103H65F22NO16S3 — CID 123381878

About [5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile

[5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile (PubChem CID 123381878) has the molecular formula C103H65F22NO16S3 and a molecular weight of 2086.80 g/mol. Its IUPAC name is [5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile.

Molecular Properties

• Compound Name: [5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile
• PubChem CID: 123381878
• Molecular Formula: C103H65F22NO16S3
• Molecular Weight: 2086.80 g/mol
• Exact Mass: 2085.31
• IUPAC Name: [5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile
• SMILES: COc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(Oc7c(F)c(F)c(-c8c(F)c(F)c(C)c(F)c8F)c(F)c7F)cc6)cc5)c(CS(=O)(=O)O)c4)cc3S(=O)(=O)OC)cc2)cc1.COc1ccc(C(C)(c2ccc(Oc3cccc(Oc4ccc(C(C)(c5ccc(Oc6c(F)c(F)c(-c7c(F)c(F)c(C)c(F)c7F)c(F)c6F)cc5)C(F)(F)F)cc4)c3C#N)cc2)C(F)(F)F)cc1
• InChI: InChI=1S/C52H34F8O12S3.C51H31F14NO4/c1-27-44(53)46(55)42(47(56)45(27)54)43-48(57)50(59)52(51(60)49(43)58)72-36-18-10-31(11-19-36)30-6-14-34(15-7-30)70-39-22-20-37(24-32(39)26-73(61,62)63)74(64,65)38-21-23-40(41(25-38)75(66,67)69-3)71-35-16-8-29(9-17-35)28-4-12-33(68-2)13-5-28;1-25-39(52)41(54)37(42(55)40(25)53)38-43(56)45(58)47(46(59)44(38)57)70-33-22-14-29(15-23-33)49(3,51(63,64)65)28-12-20-32(21-13-28)69-36-7-5-6-35(34(36)24-66)68-31-18-10-27(11-19-31)48(2,50(60,61)62)26-8-16-30(67-4)17-9-26/h4-25H,26H2,1-3H3,(H,61,62,63);5-23H,1-4H3
• InChIKey: ODMNBTQWMURFKZ-UHFFFAOYSA-N
• XLogP: 28.82
• TPSA: 229.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2086.80
LogP ≤ 5	28.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile?

The IUPAC name of [5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile (CID 123381878) is [5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile.

What is the SMILES notation for [5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile?

The canonical SMILES for [5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile is COc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(Oc7c(F)c(F)c(-c8c(F)c(F)c(C)c(F)c8F)c(F)c7F)cc6)cc5)c(CS(=O)(=O)O)c4)cc3S(=O)(=O)OC)cc2)cc1.COc1ccc(C(C)(c2ccc(Oc3cccc(Oc4ccc(C(C)(c5ccc(Oc6c(F)c(F)c(-c7c(F)c(F)c(C)c(F)c7F)c(F)c6F)cc5)C(F)(F)F)cc4)c3C#N)cc2)C(F)(F)F)cc1.

What is the InChIKey of [5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile?

The InChIKey is ODMNBTQWMURFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34F8O12S3.C51H31F14NO4/c1-27-44(53)46(55)42(47(56)45(27)54)43-48(57)50(59)52(51(60)49(43)58)72-36-18-10-31(11-19-36)30-6-14-34(15-7-30)70-39-22-20-37(24-32(39)26-73(61,62)63)74(64,65)38-21-23-40(41(25-38)75(66,67)69-3)71-35-16-8-29(9-17-35)28-4-12-33(68-2)13-5-28;1-25-39(52)41(54)37(42(55)40(25)53)38-43(56)45(58)47(46(59)44(38)57)70-33-22-14-29(15-23-33)49(3,51(63,64)65)28-12-20-32(21-13-28)69-36-7-5-6-35(34(36)24-66)68-31-18-10-27(11-19-31)48(2,50(60,61)62)26-8-16-30(67-4)17-9-26/h4-25H,26H2,1-3H3,(H,61,62,63);5-23H,1-4H3.

What are the key properties of [5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile?

[5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile has a molecular weight of 2086.80 g/mol, XLogP of 28.82, 28 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid;2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-6-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile is sourced from PubChem (CID 123381878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).