5-[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]-2-(4-sulfophenyl)benzenesulfonic acid

C62H42F6O11S2 — CID 59816942

IUPAC5-[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]-2-(4-sulfophenyl)benzenesulfonic acid
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(-c9ccc(S(=O)(=O)O)cc9)c(S(=O)(=O)O)c8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C62H42F6O11S2/c1-37-3-6-41(7-4-37)57(69)43-13-24-49(25-14-43)78-51-28-20-47(21-29-51)60(61(63,64)65,62(66,67)68)48-22-30-52(31-23-48)79-50-26-15-44(16-27-50)58(70)42-11-9-39(10-12-42)45-8-5-38(2)55(35-45)59(71)46-19-34-54(56(36-46)81(75,76)77)40-17-32-53(33-18-40)80(72,73)74/h3-36H,1-2H3,(H,72,73,74)(H,75,76,77)
InChIKeyDAJNJHFHVVVYMK-UHFFFAOYSA-N
MW1141.13 g/mol
LogP14.82
Rot. Bonds16

About 5-[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]-2-(4-sulfophenyl)benzenesulfonic acid

5-[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]-2-(4-sulfophenyl)benzenesulfonic acid (PubChem CID 59816942) has the molecular formula C62H42F6O11S2 and a molecular weight of 1141.13 g/mol. Its IUPAC name is 5-[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]-2-(4-sulfophenyl)benzenesulfonic acid.

Molecular Properties

Compound Name5-[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]-2-(4-sulfophenyl)benzenesulfonic acid
PubChem CID59816942
Molecular FormulaC62H42F6O11S2
Molecular Weight1141.13 g/mol
Exact Mass1140.21
IUPAC Name5-[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]-2-(4-sulfophenyl)benzenesulfonic acid
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(-c9ccc(S(=O)(=O)O)cc9)c(S(=O)(=O)O)c8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C62H42F6O11S2/c1-37-3-6-41(7-4-37)57(69)43-13-24-49(25-14-43)78-51-28-20-47(21-29-51)60(61(63,64)65,62(66,67)68)48-22-30-52(31-23-48)79-50-26-15-44(16-27-50)58(70)42-11-9-39(10-12-42)45-8-5-38(2)55(35-45)59(71)46-19-34-54(56(36-46)81(75,76)77)40-17-32-53(33-18-40)80(72,73)74/h3-36H,1-2H3,(H,72,73,74)(H,75,76,77)
InChIKeyDAJNJHFHVVVYMK-UHFFFAOYSA-N
XLogP14.82
TPSA178.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.13
LogP ≤ 514.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[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]-2-(4-sulfophenyl)benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[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]-2-(4-sulfophenyl)benzenesulfonic acid?
The IUPAC name of 5-[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]-2-(4-sulfophenyl)benzenesulfonic acid (CID 59816942) is 5-[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]-2-(4-sulfophenyl)benzenesulfonic acid.
What is the SMILES notation for 5-[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]-2-(4-sulfophenyl)benzenesulfonic acid?
The canonical SMILES for 5-[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]-2-(4-sulfophenyl)benzenesulfonic acid is Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(-c9ccc(S(=O)(=O)O)cc9)c(S(=O)(=O)O)c8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 5-[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]-2-(4-sulfophenyl)benzenesulfonic acid?
The InChIKey is DAJNJHFHVVVYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42F6O11S2/c1-37-3-6-41(7-4-37)57(69)43-13-24-49(25-14-43)78-51-28-20-47(21-29-51)60(61(63,64)65,62(66,67)68)48-22-30-52(31-23-48)79-50-26-15-44(16-27-50)58(70)42-11-9-39(10-12-42)45-8-5-38(2)55(35-45)59(71)46-19-34-54(56(36-46)81(75,76)77)40-17-32-53(33-18-40)80(72,73)74/h3-36H,1-2H3,(H,72,73,74)(H,75,76,77).
What are the key properties of 5-[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]-2-(4-sulfophenyl)benzenesulfonic acid?
5-[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]-2-(4-sulfophenyl)benzenesulfonic acid has a molecular weight of 1141.13 g/mol, XLogP of 14.82, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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]-2-(4-sulfophenyl)benzenesulfonic acid is sourced from PubChem (CID 59816942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).