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

C58H38F12O9S — CID 58427647

IUPAC2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid
SMILESCOc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(Oc5ccc(C(c6ccc(Oc7ccc(C(=O)c8ccc(C)cc8)cc7S(=O)(=O)O)cc6)(C(F)(F)F)C(F)(F)F)cc5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C58H38F12O9S/c1-34-3-5-35(6-4-34)52(72)38-11-32-49(50(33-38)80(73,74)75)79-48-30-18-42(19-31-48)54(57(65,66)67,58(68,69)70)41-16-28-47(29-17-41)78-45-22-9-37(10-23-45)51(71)36-7-20-44(21-8-36)77-46-26-14-40(15-27-46)53(55(59,60)61,56(62,63)64)39-12-24-43(76-2)25-13-39/h3-33H,1-2H3,(H,73,74,75)
InChIKeyMWZFAJVNOQYZRT-UHFFFAOYSA-N
MW1138.98 g/mol
LogP15.91
Rot. Bonds16

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

2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid (PubChem CID 58427647) has the molecular formula C58H38F12O9S and a molecular weight of 1138.98 g/mol. Its IUPAC name is 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid
PubChem CID58427647
Molecular FormulaC58H38F12O9S
Molecular Weight1138.98 g/mol
Exact Mass1138.20
IUPAC Name2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid
SMILESCOc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(Oc5ccc(C(c6ccc(Oc7ccc(C(=O)c8ccc(C)cc8)cc7S(=O)(=O)O)cc6)(C(F)(F)F)C(F)(F)F)cc5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C58H38F12O9S/c1-34-3-5-35(6-4-34)52(72)38-11-32-49(50(33-38)80(73,74)75)79-48-30-18-42(19-31-48)54(57(65,66)67,58(68,69)70)41-16-28-47(29-17-41)78-45-22-9-37(10-23-45)51(71)36-7-20-44(21-8-36)77-46-26-14-40(15-27-46)53(55(59,60)61,56(62,63)64)39-12-24-43(76-2)25-13-39/h3-33H,1-2H3,(H,73,74,75)
InChIKeyMWZFAJVNOQYZRT-UHFFFAOYSA-N
XLogP15.91
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001138.98
LogP ≤ 515.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid?
The IUPAC name of 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid (CID 58427647) is 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid.
What is the SMILES notation for 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid?
The canonical SMILES for 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid is COc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(Oc5ccc(C(c6ccc(Oc7ccc(C(=O)c8ccc(C)cc8)cc7S(=O)(=O)O)cc6)(C(F)(F)F)C(F)(F)F)cc5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid?
The InChIKey is MWZFAJVNOQYZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38F12O9S/c1-34-3-5-35(6-4-34)52(72)38-11-32-49(50(33-38)80(73,74)75)79-48-30-18-42(19-31-48)54(57(65,66)67,58(68,69)70)41-16-28-47(29-17-41)78-45-22-9-37(10-23-45)51(71)36-7-20-44(21-8-36)77-46-26-14-40(15-27-46)53(55(59,60)61,56(62,63)64)39-12-24-43(76-2)25-13-39/h3-33H,1-2H3,(H,73,74,75).
What are the key properties of 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid?
2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid has a molecular weight of 1138.98 g/mol, XLogP of 15.91, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-5-(4-methylbenzoyl)benzenesulfonic acid is sourced from PubChem (CID 58427647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).