3-[4-[4-[1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-1-(4-hydroxyphenyl)ethyl]phenoxy]benzoyl]benzenesulfonic acid;sulfur trioxide

C62H44F6O13S2 — CID 123834838

About 3-[4-[4-[1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-1-(4-hydroxyphenyl)ethyl]phenoxy]benzoyl]benzenesulfonic acid;sulfur trioxide

3-[4-[4-[1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-1-(4-hydroxyphenyl)ethyl]phenoxy]benzoyl]benzenesulfonic acid;sulfur trioxide (PubChem CID 123834838) has the molecular formula C62H44F6O13S2 and a molecular weight of 1175.14 g/mol. Its IUPAC name is 3-[4-[4-[1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-1-(4-hydroxyphenyl)ethyl]phenoxy]benzoyl]benzenesulfonic acid;sulfur trioxide.

Molecular Properties

• Compound Name: 3-[4-[4-[1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-1-(4-hydroxyphenyl)ethyl]phenoxy]benzoyl]benzenesulfonic acid;sulfur trioxide
• PubChem CID: 123834838
• Molecular Formula: C62H44F6O13S2
• Molecular Weight: 1175.14 g/mol
• Exact Mass: 1174.21
• IUPAC Name: 3-[4-[4-[1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-1-(4-hydroxyphenyl)ethyl]phenoxy]benzoyl]benzenesulfonic acid;sulfur trioxide
• SMILES: COc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(Oc5ccc(C(C)(c6ccc(O)cc6)c6ccc(Oc7ccc(C(=O)c8cccc(S(=O)(=O)O)c8)cc7)cc6)cc5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.O=S(=O)=O
• InChI: InChI=1S/C62H44F6O10S.O3S/c1-59(43-12-22-48(69)23-13-43,45-16-34-54(35-17-45)77-52-28-10-41(11-29-52)58(71)42-4-3-5-56(38-42)79(72,73)74)44-14-32-53(33-15-44)76-50-24-6-39(7-25-50)57(70)40-8-26-51(27-9-40)78-55-36-20-47(21-37-55)60(61(63,64)65,62(66,67)68)46-18-30-49(75-2)31-19-46;1-4(2)3/h3-38,69H,1-2H3,(H,72,73,74)
• InChIKey: NSIFYLLEVQUOTK-UHFFFAOYSA-N
• XLogP: 14.25
• TPSA: 196.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.14
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-1-(4-hydroxyphenyl)ethyl]phenoxy]benzoyl]benzenesulfonic acid;sulfur trioxide?

The IUPAC name of 3-[4-[4-[1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-1-(4-hydroxyphenyl)ethyl]phenoxy]benzoyl]benzenesulfonic acid;sulfur trioxide (CID 123834838) is 3-[4-[4-[1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-1-(4-hydroxyphenyl)ethyl]phenoxy]benzoyl]benzenesulfonic acid;sulfur trioxide.

What is the SMILES notation for 3-[4-[4-[1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-1-(4-hydroxyphenyl)ethyl]phenoxy]benzoyl]benzenesulfonic acid;sulfur trioxide?

The canonical SMILES for 3-[4-[4-[1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-1-(4-hydroxyphenyl)ethyl]phenoxy]benzoyl]benzenesulfonic acid;sulfur trioxide is COc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(Oc5ccc(C(C)(c6ccc(O)cc6)c6ccc(Oc7ccc(C(=O)c8cccc(S(=O)(=O)O)c8)cc7)cc6)cc5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.O=S(=O)=O.

What is the InChIKey of 3-[4-[4-[1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-1-(4-hydroxyphenyl)ethyl]phenoxy]benzoyl]benzenesulfonic acid;sulfur trioxide?

The InChIKey is NSIFYLLEVQUOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44F6O10S.O3S/c1-59(43-12-22-48(69)23-13-43,45-16-34-54(35-17-45)77-52-28-10-41(11-29-52)58(71)42-4-3-5-56(38-42)79(72,73)74)44-14-32-53(33-15-44)76-50-24-6-39(7-25-50)57(70)40-8-26-51(27-9-40)78-55-36-20-47(21-37-55)60(61(63,64)65,62(66,67)68)46-18-30-49(75-2)31-19-46;1-4(2)3/h3-38,69H,1-2H3,(H,72,73,74);.

What are the key properties of 3-[4-[4-[1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-1-(4-hydroxyphenyl)ethyl]phenoxy]benzoyl]benzenesulfonic acid;sulfur trioxide?

3-[4-[4-[1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-1-(4-hydroxyphenyl)ethyl]phenoxy]benzoyl]benzenesulfonic acid;sulfur trioxide has a molecular weight of 1175.14 g/mol, XLogP of 14.25, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-1-(4-hydroxyphenyl)ethyl]phenoxy]benzoyl]benzenesulfonic acid;sulfur trioxide is sourced from PubChem (CID 123834838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).