6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid;1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid

C68H56F20O18S4 — CID 91240566

About 6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid;1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid

6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid;1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid (PubChem CID 91240566) has the molecular formula C68H56F20O18S4 and a molecular weight of 1669.41 g/mol. Its IUPAC name is 6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid;1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid;1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid
• PubChem CID: 91240566
• Molecular Formula: C68H56F20O18S4
• Molecular Weight: 1669.41 g/mol
• Exact Mass: 1668.20
• IUPAC Name: 6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid;1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid
• SMILES: COCCOc1cc(-c2ccc(OC)c(C)c2)ccc1Oc1ccc(S(=O)(=O)c2ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c2)cc1.COc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c4)cc3)cc2OC)c(OC)c1
• InChI: InChI=1S/C34H26F12O9S2.C34H30F8O9S2/c1-18-5-10-23(17-26(18)29(35,36)30(37,38)31(39,40)32(41,42)33(43,44)34(45,46)57(49,50)51)56(47,48)22-11-6-19(7-12-22)55-21-9-14-25(28(16-21)54-4)24-13-8-20(52-2)15-27(24)53-3;1-20-5-10-26(19-27(20)31(35,36)32(37,38)33(39,40)34(41,42)53(45,46)47)52(43,44)25-11-8-24(9-12-25)51-29-14-7-23(18-30(29)50-16-15-48-3)22-6-13-28(49-4)21(2)17-22/h5-17H,1-4H3,(H,49,50,51);5-14,17-19H,15-16H2,1-4H3,(H,45,46,47)
• InChIKey: OORUKLGGIVQBJH-UHFFFAOYSA-N
• XLogP: 17.90
• TPSA: 250.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1669.41
LogP ≤ 5	17.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid;1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid?

The IUPAC name of 6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid;1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid (CID 91240566) is 6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid;1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid.

What is the SMILES notation for 6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid;1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid?

The canonical SMILES for 6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid;1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid is COCCOc1cc(-c2ccc(OC)c(C)c2)ccc1Oc1ccc(S(=O)(=O)c2ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c2)cc1.COc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c4)cc3)cc2OC)c(OC)c1.

What is the InChIKey of 6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid;1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid?

The InChIKey is OORUKLGGIVQBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F12O9S2.C34H30F8O9S2/c1-18-5-10-23(17-26(18)29(35,36)30(37,38)31(39,40)32(41,42)33(43,44)34(45,46)57(49,50)51)56(47,48)22-11-6-19(7-12-22)55-21-9-14-25(28(16-21)54-4)24-13-8-20(52-2)15-27(24)53-3;1-20-5-10-26(19-27(20)31(35,36)32(37,38)33(39,40)34(41,42)53(45,46)47)52(43,44)25-11-8-24(9-12-25)51-29-14-7-23(18-30(29)50-16-15-48-3)22-6-13-28(49-4)21(2)17-22/h5-17H,1-4H3,(H,49,50,51);5-14,17-19H,15-16H2,1-4H3,(H,45,46,47).

What are the key properties of 6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid;1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid?

6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid;1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid has a molecular weight of 1669.41 g/mol, XLogP of 17.90, 30 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid;1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[2-(2-methoxyethoxy)-4-(4-methoxy-3-methylphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid is sourced from PubChem (CID 91240566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).