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

C62H44F6O10S — CID 58480899

IUPAC3-[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
SMILESCOc1ccc(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
InChIInChI=1S/C62H44F6O10S/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/h3-38,69H,1-2H3,(H,72,73,74)
InChIKeyCCKWWXBBCIONCQ-UHFFFAOYSA-N
MW1095.08 g/mol
LogP15.25
Rot. Bonds17

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

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 (PubChem CID 58480899) has the molecular formula C62H44F6O10S and a molecular weight of 1095.08 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.

Molecular Properties

Compound Name3-[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
PubChem CID58480899
Molecular FormulaC62H44F6O10S
Molecular Weight1095.08 g/mol
Exact Mass1094.26
IUPAC Name3-[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
SMILESCOc1ccc(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
InChIInChI=1S/C62H44F6O10S/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/h3-38,69H,1-2H3,(H,72,73,74)
InChIKeyCCKWWXBBCIONCQ-UHFFFAOYSA-N
XLogP15.25
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.08
LogP ≤ 515.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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?
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 (CID 58480899) 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.
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?
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 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.
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?
The InChIKey is CCKWWXBBCIONCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44F6O10S/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/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?
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 has a molecular weight of 1095.08 g/mol, XLogP of 15.25, 17 rotatable bonds, 2 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 58480899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).