2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid

C44H30F4O9S2 — CID 140563367

About 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid

2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid (PubChem CID 140563367) has the molecular formula C44H30F4O9S2 and a molecular weight of 842.84 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
• PubChem CID: 140563367
• Molecular Formula: C44H30F4O9S2
• Molecular Weight: 842.84 g/mol
• Exact Mass: 842.13
• IUPAC Name: 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
• SMILES: COc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(Oc7c(F)c(F)c(C)c(F)c7F)cc6)cc5)cc4)cc3S(=O)(=O)O)cc2)cc1
• InChI: InChI=1S/C44H30F4O9S2/c1-26-40(45)42(47)44(43(48)41(26)46)57-35-17-9-30(10-18-35)28-5-13-32(14-6-28)55-33-19-21-36(22-20-33)58(49,50)37-23-24-38(39(25-37)59(51,52)53)56-34-15-7-29(8-16-34)27-3-11-31(54-2)12-4-27/h3-25H,1-2H3,(H,51,52,53)
• InChIKey: IJFLVFUIDDQTML-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.84
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid?

The IUPAC name of 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid (CID 140563367) is 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid.

What is the SMILES notation for 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid?

The canonical SMILES for 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid is COc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(Oc7c(F)c(F)c(C)c(F)c7F)cc6)cc5)cc4)cc3S(=O)(=O)O)cc2)cc1.

What is the InChIKey of 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid?

The InChIKey is IJFLVFUIDDQTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30F4O9S2/c1-26-40(45)42(47)44(43(48)41(26)46)57-35-17-9-30(10-18-35)28-5-13-32(14-6-28)55-33-19-21-36(22-20-33)58(49,50)37-23-24-38(39(25-37)59(51,52)53)56-34-15-7-29(8-16-34)27-3-11-31(54-2)12-4-27/h3-25H,1-2H3,(H,51,52,53).

What are the key properties of 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid?

2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid has a molecular weight of 842.84 g/mol, XLogP of 11.35, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-methoxyphenyl)phenoxy]-5-[4-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]phenyl]sulfonylbenzenesulfonic acid is sourced from PubChem (CID 140563367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).