1,1,2,2-tetrafluoro-2-[3-[4-(4-methylphenyl)phenoxy]-5-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]ethanesulfonic acid

C46H34F4O9S2 — CID 140904199

About 1,1,2,2-tetrafluoro-2-[3-[4-(4-methylphenyl)phenoxy]-5-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]ethanesulfonic acid

1,1,2,2-tetrafluoro-2-[3-[4-(4-methylphenyl)phenoxy]-5-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]ethanesulfonic acid (PubChem CID 140904199) has the molecular formula C46H34F4O9S2 and a molecular weight of 870.90 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[3-[4-(4-methylphenyl)phenoxy]-5-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]ethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1,2,2-tetrafluoro-2-[3-[4-(4-methylphenyl)phenoxy]-5-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]ethanesulfonic acid
• PubChem CID: 140904199
• Molecular Formula: C46H34F4O9S2
• Molecular Weight: 870.90 g/mol
• Exact Mass: 870.16
• IUPAC Name: 1,1,2,2-tetrafluoro-2-[3-[4-(4-methylphenyl)phenoxy]-5-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]ethanesulfonic acid
• SMILES: Cc1ccc(-c2ccc(Oc3cc(Oc4ccc(-c5ccc(Oc6ccc(S(=O)(=O)c7ccc(C)cc7)cc6)cc5)cc4)cc(OC(F)(F)C(F)(F)S(=O)(=O)O)c3)cc2)cc1
• InChI: InChI=1S/C46H34F4O9S2/c1-30-3-7-32(8-4-30)33-11-17-37(18-12-33)57-40-27-41(29-42(28-40)59-45(47,48)46(49,50)61(53,54)55)58-38-19-13-35(14-20-38)34-9-15-36(16-10-34)56-39-21-25-44(26-22-39)60(51,52)43-23-5-31(2)6-24-43/h3-29H,1-2H3,(H,53,54,55)
• InChIKey: FUGJZKDYPCAFPH-UHFFFAOYSA-N
• XLogP: 12.30
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.90
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-[3-[4-(4-methylphenyl)phenoxy]-5-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]ethanesulfonic acid?

The IUPAC name of 1,1,2,2-tetrafluoro-2-[3-[4-(4-methylphenyl)phenoxy]-5-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]ethanesulfonic acid (CID 140904199) is 1,1,2,2-tetrafluoro-2-[3-[4-(4-methylphenyl)phenoxy]-5-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]ethanesulfonic acid.

What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[3-[4-(4-methylphenyl)phenoxy]-5-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]ethanesulfonic acid?

The canonical SMILES for 1,1,2,2-tetrafluoro-2-[3-[4-(4-methylphenyl)phenoxy]-5-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]ethanesulfonic acid is Cc1ccc(-c2ccc(Oc3cc(Oc4ccc(-c5ccc(Oc6ccc(S(=O)(=O)c7ccc(C)cc7)cc6)cc5)cc4)cc(OC(F)(F)C(F)(F)S(=O)(=O)O)c3)cc2)cc1.

What is the InChIKey of 1,1,2,2-tetrafluoro-2-[3-[4-(4-methylphenyl)phenoxy]-5-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]ethanesulfonic acid?

The InChIKey is FUGJZKDYPCAFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34F4O9S2/c1-30-3-7-32(8-4-30)33-11-17-37(18-12-33)57-40-27-41(29-42(28-40)59-45(47,48)46(49,50)61(53,54)55)58-38-19-13-35(14-20-38)34-9-15-36(16-10-34)56-39-21-25-44(26-22-39)60(51,52)43-23-5-31(2)6-24-43/h3-29H,1-2H3,(H,53,54,55).

What are the key properties of 1,1,2,2-tetrafluoro-2-[3-[4-(4-methylphenyl)phenoxy]-5-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]ethanesulfonic acid?

1,1,2,2-tetrafluoro-2-[3-[4-(4-methylphenyl)phenoxy]-5-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]ethanesulfonic acid has a molecular weight of 870.90 g/mol, XLogP of 12.30, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2-tetrafluoro-2-[3-[4-(4-methylphenyl)phenoxy]-5-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenoxy]ethanesulfonic acid is sourced from PubChem (CID 140904199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).