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]phenoxy]benzenesulfonic acid

C62H42F6O9S — CID 58795305

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]phenoxy]benzenesulfonic acid
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(Oc9ccc(S(=O)(=O)O)cc9)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C62H42F6O9S/c1-38-3-6-41(7-4-38)57(69)43-13-23-49(24-14-43)75-52-29-19-47(20-30-52)60(61(63,64)65,62(66,67)68)48-21-31-53(32-22-48)76-50-25-15-44(16-26-50)58(70)42-11-9-40(10-12-42)46-8-5-39(2)56(37-46)59(71)45-17-27-51(28-18-45)77-54-33-35-55(36-34-54)78(72,73)74/h3-37H,1-2H3,(H,72,73,74)
InChIKeyIDOWSFULKWQZAE-UHFFFAOYSA-N
MW1077.06 g/mol
LogP15.70
Rot. Bonds16

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]phenoxy]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]phenoxy]benzenesulfonic acid (PubChem CID 58795305) has the molecular formula C62H42F6O9S and a molecular weight of 1077.06 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]phenoxy]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]phenoxy]benzenesulfonic acid
PubChem CID58795305
Molecular FormulaC62H42F6O9S
Molecular Weight1077.06 g/mol
Exact Mass1076.25
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]phenoxy]benzenesulfonic acid
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(Oc9ccc(S(=O)(=O)O)cc9)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C62H42F6O9S/c1-38-3-6-41(7-4-38)57(69)43-13-23-49(24-14-43)75-52-29-19-47(20-30-52)60(61(63,64)65,62(66,67)68)48-21-31-53(32-22-48)76-50-25-15-44(16-26-50)58(70)42-11-9-40(10-12-42)46-8-5-39(2)56(37-46)59(71)45-17-27-51(28-18-45)77-54-33-35-55(36-34-54)78(72,73)74/h3-37H,1-2H3,(H,72,73,74)
InChIKeyIDOWSFULKWQZAE-UHFFFAOYSA-N
XLogP15.70
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.06
LogP ≤ 515.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]phenoxy]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]phenoxy]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]phenoxy]benzenesulfonic acid (CID 58795305) 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]phenoxy]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]phenoxy]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]phenoxy]benzenesulfonic acid is Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(Oc9ccc(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]phenoxy]benzenesulfonic acid?
The InChIKey is IDOWSFULKWQZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42F6O9S/c1-38-3-6-41(7-4-38)57(69)43-13-23-49(24-14-43)75-52-29-19-47(20-30-52)60(61(63,64)65,62(66,67)68)48-21-31-53(32-22-48)76-50-25-15-44(16-26-50)58(70)42-11-9-40(10-12-42)46-8-5-39(2)56(37-46)59(71)45-17-27-51(28-18-45)77-54-33-35-55(36-34-54)78(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]phenoxy]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]phenoxy]benzenesulfonic acid has a molecular weight of 1077.06 g/mol, XLogP of 15.70, 16 rotatable bonds, 1 hydrogen bond donors, and 8 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]phenoxy]benzenesulfonic acid is sourced from PubChem (CID 58795305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).