3-[4-[3-[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]-4-[3-(trioxidanylsulfanyl)propoxy]phenoxy]phenoxy]propane-1-sulfonic acid

C68H54F6O14S2 — CID 59729843

About 3-[4-[3-[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]-4-[3-(trioxidanylsulfanyl)propoxy]phenoxy]phenoxy]propane-1-sulfonic acid

3-[4-[3-[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]-4-[3-(trioxidanylsulfanyl)propoxy]phenoxy]phenoxy]propane-1-sulfonic acid (PubChem CID 59729843) has the molecular formula C68H54F6O14S2 and a molecular weight of 1273.29 g/mol. Its IUPAC name is 3-[4-[3-[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]-4-[3-(trioxidanylsulfanyl)propoxy]phenoxy]phenoxy]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[4-[3-[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]-4-[3-(trioxidanylsulfanyl)propoxy]phenoxy]phenoxy]propane-1-sulfonic acid
• PubChem CID: 59729843
• Molecular Formula: C68H54F6O14S2
• Molecular Weight: 1273.29 g/mol
• Exact Mass: 1272.29
• IUPAC Name: 3-[4-[3-[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]-4-[3-(trioxidanylsulfanyl)propoxy]phenoxy]phenoxy]propane-1-sulfonic acid
• SMILES: Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8cc(Oc9ccc(OCCCS(=O)(=O)O)cc9)ccc8OCCCSOOO)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
• InChI: InChI=1S/C68H54F6O14S2/c1-43-5-8-46(9-6-43)63(75)48-15-23-54(24-16-48)84-56-27-19-51(20-28-56)66(67(69,70)71,68(72,73)74)52-21-29-57(30-22-52)85-55-25-17-49(18-26-55)64(76)47-13-11-45(12-14-47)50-10-7-44(2)60(41-50)65(77)61-42-59(35-36-62(61)83-37-3-39-89-88-87-78)86-58-33-31-53(32-34-58)82-38-4-40-90(79,80)81/h5-36,41-42,78H,3-4,37-40H2,1-2H3,(H,79,80,81)
• InChIKey: PEZWDSGVTUTFNI-UHFFFAOYSA-N
• XLogP: 16.95
• TPSA: 190.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.29
LogP ≤ 5	16.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[4-[3-[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]-4-[3-(trioxidanylsulfanyl)propoxy]phenoxy]phenoxy]propane-1-sulfonic acid?

The IUPAC name of 3-[4-[3-[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]-4-[3-(trioxidanylsulfanyl)propoxy]phenoxy]phenoxy]propane-1-sulfonic acid (CID 59729843) is 3-[4-[3-[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]-4-[3-(trioxidanylsulfanyl)propoxy]phenoxy]phenoxy]propane-1-sulfonic acid.

What is the SMILES notation for 3-[4-[3-[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]-4-[3-(trioxidanylsulfanyl)propoxy]phenoxy]phenoxy]propane-1-sulfonic acid?

The canonical SMILES for 3-[4-[3-[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]-4-[3-(trioxidanylsulfanyl)propoxy]phenoxy]phenoxy]propane-1-sulfonic acid is Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8cc(Oc9ccc(OCCCS(=O)(=O)O)cc9)ccc8OCCCSOOO)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.

What is the InChIKey of 3-[4-[3-[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]-4-[3-(trioxidanylsulfanyl)propoxy]phenoxy]phenoxy]propane-1-sulfonic acid?

The InChIKey is PEZWDSGVTUTFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H54F6O14S2/c1-43-5-8-46(9-6-43)63(75)48-15-23-54(24-16-48)84-56-27-19-51(20-28-56)66(67(69,70)71,68(72,73)74)52-21-29-57(30-22-52)85-55-25-17-49(18-26-55)64(76)47-13-11-45(12-14-47)50-10-7-44(2)60(41-50)65(77)61-42-59(35-36-62(61)83-37-3-39-89-88-87-78)86-58-33-31-53(32-34-58)82-38-4-40-90(79,80)81/h5-36,41-42,78H,3-4,37-40H2,1-2H3,(H,79,80,81).

What are the key properties of 3-[4-[3-[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]-4-[3-(trioxidanylsulfanyl)propoxy]phenoxy]phenoxy]propane-1-sulfonic acid?

3-[4-[3-[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]-4-[3-(trioxidanylsulfanyl)propoxy]phenoxy]phenoxy]propane-1-sulfonic acid has a molecular weight of 1273.29 g/mol, XLogP of 16.95, 27 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[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]-4-[3-(trioxidanylsulfanyl)propoxy]phenoxy]phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 59729843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).