3-[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]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

C62H50F6O13S2 — CID 58693265

About 3-[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]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

3-[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]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (PubChem CID 58693265) has the molecular formula C62H50F6O13S2 and a molecular weight of 1181.19 g/mol. Its IUPAC name is 3-[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]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[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]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
• PubChem CID: 58693265
• Molecular Formula: C62H50F6O13S2
• Molecular Weight: 1181.19 g/mol
• Exact Mass: 1180.26
• IUPAC Name: 3-[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]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
• SMILES: Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(OCCCS(=O)(=O)O)cc8OCCCS(=O)(=O)O)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
• InChI: InChI=1S/C62H50F6O13S2/c1-39-5-8-42(9-6-39)57(69)44-15-23-49(24-16-44)80-51-27-19-47(20-28-51)60(61(63,64)65,62(66,67)68)48-21-29-52(30-22-48)81-50-25-17-45(18-26-50)58(70)43-13-11-41(12-14-43)46-10-7-40(2)55(37-46)59(71)54-32-31-53(78-33-3-35-82(72,73)74)38-56(54)79-34-4-36-83(75,76)77/h5-32,37-38H,3-4,33-36H2,1-2H3,(H,72,73,74)(H,75,76,77)
• InChIKey: IQZZPFJREJEOSV-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 196.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.19
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[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]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?

The IUPAC name of 3-[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]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (CID 58693265) is 3-[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]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

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

The canonical SMILES for 3-[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]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(OCCCS(=O)(=O)O)cc8OCCCS(=O)(=O)O)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.

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

The InChIKey is IQZZPFJREJEOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50F6O13S2/c1-39-5-8-42(9-6-39)57(69)44-15-23-49(24-16-44)80-51-27-19-47(20-28-51)60(61(63,64)65,62(66,67)68)48-21-29-52(30-22-48)81-50-25-17-45(18-26-50)58(70)43-13-11-41(12-14-43)46-10-7-40(2)55(37-46)59(71)54-32-31-53(78-33-3-35-82(72,73)74)38-56(54)79-34-4-36-83(75,76)77/h5-32,37-38H,3-4,33-36H2,1-2H3,(H,72,73,74)(H,75,76,77).

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

3-[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]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid has a molecular weight of 1181.19 g/mol, XLogP of 13.97, 23 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]-3-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 58693265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).