4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid

C62H42F6O12S2 — CID 58795301

About 4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid

4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid (PubChem CID 58795301) has the molecular formula C62H42F6O12S2 and a molecular weight of 1157.13 g/mol. Its IUPAC name is 4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid
• PubChem CID: 58795301
• Molecular Formula: C62H42F6O12S2
• Molecular Weight: 1157.13 g/mol
• Exact Mass: 1156.20
• IUPAC Name: 4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid
• SMILES: Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(Oc9ccc(S(=O)(=O)O)cc9)c(SOOO)c8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
• InChI: InChI=1S/C62H42F6O12S2/c1-37-3-6-40(7-4-37)57(69)42-13-22-48(23-14-42)76-50-26-18-46(19-27-50)60(61(63,64)65,62(66,67)68)47-20-28-51(29-21-47)77-49-24-15-43(16-25-49)58(70)41-11-9-39(10-12-41)44-8-5-38(2)54(35-44)59(71)45-17-34-55(56(36-45)81-80-79-72)78-52-30-32-53(33-31-52)82(73,74)75/h3-36,72H,1-2H3,(H,73,74,75)
• InChIKey: IPAAWZFPVYPZHV-UHFFFAOYSA-N
• XLogP: 16.13
• TPSA: 171.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.13
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid?

The IUPAC name of 4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid (CID 58795301) is 4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid.

What is the SMILES notation for 4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid?

The canonical SMILES for 4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid is Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(Oc9ccc(S(=O)(=O)O)cc9)c(SOOO)c8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.

What is the InChIKey of 4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid?

The InChIKey is IPAAWZFPVYPZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42F6O12S2/c1-37-3-6-40(7-4-37)57(69)42-13-22-48(23-14-42)76-50-26-18-46(19-27-50)60(61(63,64)65,62(66,67)68)47-20-28-51(29-21-47)77-49-24-15-43(16-25-49)58(70)41-11-9-39(10-12-41)44-8-5-38(2)54(35-44)59(71)45-17-34-55(56(36-45)81-80-79-72)78-52-30-32-53(33-31-52)82(73,74)75/h3-36,72H,1-2H3,(H,73,74,75).

What are the key properties of 4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid?

4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid has a molecular weight of 1157.13 g/mol, XLogP of 16.13, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid is sourced from PubChem (CID 58795301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).