4-[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]phenyl]benzenesulfonic acid

C62H42F6O8S — CID 59816939

IUPAC4-[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]phenyl]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)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C62H42F6O8S/c1-38-3-6-43(7-4-38)57(69)45-17-27-51(28-18-45)75-53-31-23-49(24-32-53)60(61(63,64)65,62(66,67)68)50-25-33-54(34-26-50)76-52-29-19-46(20-30-52)58(70)44-13-11-42(12-14-44)48-8-5-39(2)56(37-48)59(71)47-15-9-40(10-16-47)41-21-35-55(36-22-41)77(72,73)74/h3-37H,1-2H3,(H,72,73,74)
InChIKeyLWATUWWEGIBXEJ-UHFFFAOYSA-N
MW1061.06 g/mol
LogP15.57
Rot. Bonds15

About 4-[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]phenyl]benzenesulfonic acid

4-[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]phenyl]benzenesulfonic acid (PubChem CID 59816939) has the molecular formula C62H42F6O8S and a molecular weight of 1061.06 g/mol. Its IUPAC name is 4-[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]phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[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]phenyl]benzenesulfonic acid
PubChem CID59816939
Molecular FormulaC62H42F6O8S
Molecular Weight1061.06 g/mol
Exact Mass1060.25
IUPAC Name4-[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]phenyl]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)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C62H42F6O8S/c1-38-3-6-43(7-4-38)57(69)45-17-27-51(28-18-45)75-53-31-23-49(24-32-53)60(61(63,64)65,62(66,67)68)50-25-33-54(34-26-50)76-52-29-19-46(20-30-52)58(70)44-13-11-42(12-14-44)48-8-5-39(2)56(37-48)59(71)47-15-9-40(10-16-47)41-21-35-55(36-22-41)77(72,73)74/h3-37H,1-2H3,(H,72,73,74)
InChIKeyLWATUWWEGIBXEJ-UHFFFAOYSA-N
XLogP15.57
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.06
LogP ≤ 515.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[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]phenyl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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]phenyl]benzenesulfonic acid?
The IUPAC name of 4-[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]phenyl]benzenesulfonic acid (CID 59816939) is 4-[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]phenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[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]phenyl]benzenesulfonic acid?
The canonical SMILES for 4-[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]phenyl]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)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 4-[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]phenyl]benzenesulfonic acid?
The InChIKey is LWATUWWEGIBXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42F6O8S/c1-38-3-6-43(7-4-38)57(69)45-17-27-51(28-18-45)75-53-31-23-49(24-32-53)60(61(63,64)65,62(66,67)68)50-25-33-54(34-26-50)76-52-29-19-46(20-30-52)58(70)44-13-11-42(12-14-44)48-8-5-39(2)56(37-48)59(71)47-15-9-40(10-16-47)41-21-35-55(36-22-41)77(72,73)74/h3-37H,1-2H3,(H,72,73,74).
What are the key properties of 4-[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]phenyl]benzenesulfonic acid?
4-[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]phenyl]benzenesulfonic acid has a molecular weight of 1061.06 g/mol, XLogP of 15.57, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]phenyl]benzenesulfonic acid is sourced from PubChem (CID 59816939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).