[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone

C87H62F12O12S2 — CID 58769498

IUPAC[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(S(=O)(=O)c6ccc(CCCCOc7ccc(C(c8ccc(Oc9ccc(C(=O)c%10ccc(-c%11ccc(C)c(C(=O)c%12cccc(SOOO)c%12)c%11)cc%10)cc9)cc8)(C(F)(F)F)C(F)(F)F)cc7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C87H62F12O12S2/c1-54-9-14-58(15-10-54)79(100)60-21-33-69(34-22-60)107-72-41-29-66(30-42-72)83(86(94,95)96,87(97,98)99)67-31-43-73(44-32-67)109-74-45-49-77(50-46-74)113(104,105)76-47-12-56(13-48-76)6-3-4-51-106-68-37-25-64(26-38-68)82(84(88,89)90,85(91,92)93)65-27-39-71(40-28-65)108-70-35-23-61(24-36-70)80(101)59-19-17-57(18-20-59)62-16-11-55(2)78(53-62)81(102)63-7-5-8-75(52-63)112-111-110-103/h5,7-50,52-53,103H,3-4,6,51H2,1-2H3
InChIKeyOWRSWZMRDWERIK-UHFFFAOYSA-N
MW1591.55 g/mol
LogP23.52
Rot. Bonds28

About [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone

[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone (PubChem CID 58769498) has the molecular formula C87H62F12O12S2 and a molecular weight of 1591.55 g/mol. Its IUPAC name is [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
PubChem CID58769498
Molecular FormulaC87H62F12O12S2
Molecular Weight1591.55 g/mol
Exact Mass1590.35
IUPAC Name[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(S(=O)(=O)c6ccc(CCCCOc7ccc(C(c8ccc(Oc9ccc(C(=O)c%10ccc(-c%11ccc(C)c(C(=O)c%12cccc(SOOO)c%12)c%11)cc%10)cc9)cc8)(C(F)(F)F)C(F)(F)F)cc7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C87H62F12O12S2/c1-54-9-14-58(15-10-54)79(100)60-21-33-69(34-22-60)107-72-41-29-66(30-42-72)83(86(94,95)96,87(97,98)99)67-31-43-73(44-32-67)109-74-45-49-77(50-46-74)113(104,105)76-47-12-56(13-48-76)6-3-4-51-106-68-37-25-64(26-38-68)82(84(88,89)90,85(91,92)93)65-27-39-71(40-28-65)108-70-35-23-61(24-36-70)80(101)59-19-17-57(18-20-59)62-16-11-55(2)78(53-62)81(102)63-7-5-8-75(52-63)112-111-110-103/h5,7-50,52-53,103H,3-4,6,51H2,1-2H3
InChIKeyOWRSWZMRDWERIK-UHFFFAOYSA-N
XLogP23.52
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001591.55
LogP ≤ 523.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,5-Difluoro-5-(phenylsulfonyl)pentyl 6-(3-((3r,5r,7r)-adamantan-1-yl)-4-methoxyphenyl)-2-naphthoate
CID 163297716
2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-sulfobenzoyl]-2-(trioxidanylsulfanyl)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid
CID 57616576
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 57737974
4-[2-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenoxy]-5-methoxyphenyl]benzenesulfonic acid
CID 57822743
5-[[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-2-[4-methyl-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid
CID 57903623
5-[4-[4-[2-[4-[4-[2,2-Difluoro-3-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-3-oxopropanoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-sulfobenzoyl]-2-methylbenzenesulfonic acid
CID 57954029
Disodium;5-[4-[4-[2-[4-[4-[2,2-difluoro-3-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-3-oxopropanoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-sulfonatobenzoyl]-2-methylbenzenesulfonate
CID 57954036
2,2-Dimethylpropyl 2-[2-(2,2-dimethylpropoxysulfonyl)-4-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]methyl]phenyl]-5-methylbenzenesulfonate
CID 58027920
2,2-Dimethylpropyl 5-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-2-methylbenzenesulfonate
CID 58159358
[5-[4-[4-[1-[4-(Methoxymethyl)phenyl]-3-bicyclo[3.3.1]nonanyl]phenoxy]-3-methoxysulfonylbenzoyl]-2-[4-[3-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]-1-bicyclo[3.3.1]nonanyl]phenoxy]phenyl]methanesulfonic acid
CID 58185859
[5-[3-Methoxysulfonyl-4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-2-[4-[1,1,1-trifluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanesulfonic acid
CID 58185860
[5-[4-[4-(4-Methoxyphenyl)phenoxy]-3-methoxysulfonylbenzoyl]-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid
CID 58185869

Frequently Asked Questions

What is the IUPAC name of [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone (CID 58769498) is [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(S(=O)(=O)c6ccc(CCCCOc7ccc(C(c8ccc(Oc9ccc(C(=O)c%10ccc(-c%11ccc(C)c(C(=O)c%12cccc(SOOO)c%12)c%11)cc%10)cc9)cc8)(C(F)(F)F)C(F)(F)F)cc7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
The InChIKey is OWRSWZMRDWERIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H62F12O12S2/c1-54-9-14-58(15-10-54)79(100)60-21-33-69(34-22-60)107-72-41-29-66(30-42-72)83(86(94,95)96,87(97,98)99)67-31-43-73(44-32-67)109-74-45-49-77(50-46-74)113(104,105)76-47-12-56(13-48-76)6-3-4-51-106-68-37-25-64(26-38-68)82(84(88,89)90,85(91,92)93)65-27-39-71(40-28-65)108-70-35-23-61(24-36-70)80(101)59-19-17-57(18-20-59)62-16-11-55(2)78(53-62)81(102)63-7-5-8-75(52-63)112-111-110-103/h5,7-50,52-53,103H,3-4,6,51H2,1-2H3.
What are the key properties of [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone has a molecular weight of 1591.55 g/mol, XLogP of 23.52, 28 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 58769498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).