2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-methoxy-5-[3-methyl-4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]phenyl]benzenesulfonic acid

C57H46F6O25S7 — CID 91345259

About 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-methoxy-5-[3-methyl-4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]phenyl]benzenesulfonic acid

2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-methoxy-5-[3-methyl-4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]phenyl]benzenesulfonic acid (PubChem CID 91345259) has the molecular formula C57H46F6O25S7 and a molecular weight of 1469.43 g/mol. Its IUPAC name is 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-methoxy-5-[3-methyl-4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]phenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-methoxy-5-[3-methyl-4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]phenyl]benzenesulfonic acid
• PubChem CID: 91345259
• Molecular Formula: C57H46F6O25S7
• Molecular Weight: 1469.43 g/mol
• Exact Mass: 1468.03
• IUPAC Name: 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-methoxy-5-[3-methyl-4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]phenyl]benzenesulfonic acid
• SMILES: COc1ccc(-c2ccc(Oc3ccc(C(=O)c4ccc(C)c(SOOO)c4)cc3S(=O)(=O)O)c(C)c2)cc1S(=O)(=O)O.COc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)c(SOOO)c4)cc3S(=O)(=O)O)c(SOOO)c2)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C29H22F6O13S4.C28H24O12S3/c1-16-3-9-20(14-24(16)49-47-45-36)51(38,39)21-10-12-23(26(15-21)52(40,41)42)44-22-11-6-18(13-25(22)50-48-46-37)27(28(30,31)32,29(33,34)35)17-4-7-19(43-2)8-5-17;1-16-4-5-20(13-25(16)41-40-39-30)28(29)21-8-11-24(27(15-21)43(34,35)36)38-22-9-6-18(12-17(22)2)19-7-10-23(37-3)26(14-19)42(31,32)33/h3-15,36-37H,1-2H3,(H,40,41,42);4-15,30H,1-3H3,(H,31,32,33)(H,34,35,36)
• InChIKey: QILQVFLRAMYHKF-UHFFFAOYSA-N
• XLogP: 14.07
• TPSA: 367.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1469.43
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

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-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-methoxy-5-[3-methyl-4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]phenyl]benzenesulfonic acid?

The IUPAC name of 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-methoxy-5-[3-methyl-4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]phenyl]benzenesulfonic acid (CID 91345259) is 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-methoxy-5-[3-methyl-4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]phenyl]benzenesulfonic acid.

What is the SMILES notation for 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-methoxy-5-[3-methyl-4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]phenyl]benzenesulfonic acid?

The canonical SMILES for 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-methoxy-5-[3-methyl-4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]phenyl]benzenesulfonic acid is COc1ccc(-c2ccc(Oc3ccc(C(=O)c4ccc(C)c(SOOO)c4)cc3S(=O)(=O)O)c(C)c2)cc1S(=O)(=O)O.COc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)c(SOOO)c4)cc3S(=O)(=O)O)c(SOOO)c2)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-methoxy-5-[3-methyl-4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]phenyl]benzenesulfonic acid?

The InChIKey is QILQVFLRAMYHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6O13S4.C28H24O12S3/c1-16-3-9-20(14-24(16)49-47-45-36)51(38,39)21-10-12-23(26(15-21)52(40,41)42)44-22-11-6-18(13-25(22)50-48-46-37)27(28(30,31)32,29(33,34)35)17-4-7-19(43-2)8-5-17;1-16-4-5-20(13-25(16)41-40-39-30)28(29)21-8-11-24(27(15-21)43(34,35)36)38-22-9-6-18(12-17(22)2)19-7-10-23(37-3)26(14-19)42(31,32)33/h3-15,36-37H,1-2H3,(H,40,41,42);4-15,30H,1-3H3,(H,31,32,33)(H,34,35,36).

What are the key properties of 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-methoxy-5-[3-methyl-4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]phenyl]benzenesulfonic acid?

2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-methoxy-5-[3-methyl-4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]phenyl]benzenesulfonic acid has a molecular weight of 1469.43 g/mol, XLogP of 14.07, 25 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-2-(trioxidanylsulfanyl)phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-methoxy-5-[3-methyl-4-[4-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]-2-sulfophenoxy]phenyl]benzenesulfonic acid is sourced from PubChem (CID 91345259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).