[3-[5-[4-[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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl] hydrogen sulfite

C86H62F12O13S3 — CID 58795320

IUPAC[3-[5-[4-[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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl] hydrogen sulfite
SMILESCc1ccc(S(=O)(=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(OS(=O)O)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/C86H62F12O13S3/c1-54-9-43-74(44-10-54)113(103,104)76-47-39-71(40-48-76)109-69-35-25-64(26-36-69)82(85(93,94)95,86(96,97)98)65-27-37-70(38-28-65)110-72-41-49-77(50-42-72)114(105,106)75-45-12-56(13-46-75)6-3-4-51-107-66-31-21-62(22-32-66)81(83(87,88)89,84(90,91)92)63-23-33-68(34-24-63)108-67-29-19-59(20-30-67)79(99)58-17-15-57(16-18-58)60-14-11-55(2)78(53-60)80(100)61-7-5-8-73(52-61)111-112(101)102/h5,7-50,52-53H,3-4,6,51H2,1-2H3,(H,101,102)
InChIKeyZYFYRHJGNKBCJK-UHFFFAOYSA-N
MW1627.61 g/mol
LogP22.21
Rot. Bonds27

About [3-[5-[4-[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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl] hydrogen sulfite

[3-[5-[4-[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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl] hydrogen sulfite (PubChem CID 58795320) has the molecular formula C86H62F12O13S3 and a molecular weight of 1627.61 g/mol. Its IUPAC name is [3-[5-[4-[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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl] hydrogen sulfite.

Molecular Properties

Compound Name[3-[5-[4-[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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl] hydrogen sulfite
PubChem CID58795320
Molecular FormulaC86H62F12O13S3
Molecular Weight1627.61 g/mol
Exact Mass1626.32
IUPAC Name[3-[5-[4-[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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl] hydrogen sulfite
SMILESCc1ccc(S(=O)(=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(OS(=O)O)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/C86H62F12O13S3/c1-54-9-43-74(44-10-54)113(103,104)76-47-39-71(40-48-76)109-69-35-25-64(26-36-69)82(85(93,94)95,86(96,97)98)65-27-37-70(38-28-65)110-72-41-49-77(50-42-72)114(105,106)75-45-12-56(13-46-75)6-3-4-51-107-66-31-21-62(22-32-66)81(83(87,88)89,84(90,91)92)63-23-33-68(34-24-63)108-67-29-19-59(20-30-67)79(99)58-17-15-57(16-18-58)60-14-11-55(2)78(53-60)80(100)61-7-5-8-73(52-61)111-112(101)102/h5,7-50,52-53H,3-4,6,51H2,1-2H3,(H,101,102)
InChIKeyZYFYRHJGNKBCJK-UHFFFAOYSA-N
XLogP22.21
TPSA185.87 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001627.61
LogP ≤ 522.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [3-[5-[4-[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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl] hydrogen sulfite with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[5-[4-[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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl] hydrogen sulfite?
The IUPAC name of [3-[5-[4-[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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl] hydrogen sulfite (CID 58795320) is [3-[5-[4-[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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl] hydrogen sulfite.
What is the SMILES notation for [3-[5-[4-[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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl] hydrogen sulfite?
The canonical SMILES for [3-[5-[4-[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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl] hydrogen sulfite is Cc1ccc(S(=O)(=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(OS(=O)O)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 [3-[5-[4-[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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl] hydrogen sulfite?
The InChIKey is ZYFYRHJGNKBCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H62F12O13S3/c1-54-9-43-74(44-10-54)113(103,104)76-47-39-71(40-48-76)109-69-35-25-64(26-36-69)82(85(93,94)95,86(96,97)98)65-27-37-70(38-28-65)110-72-41-49-77(50-42-72)114(105,106)75-45-12-56(13-46-75)6-3-4-51-107-66-31-21-62(22-32-66)81(83(87,88)89,84(90,91)92)63-23-33-68(34-24-63)108-67-29-19-59(20-30-67)79(99)58-17-15-57(16-18-58)60-14-11-55(2)78(53-60)80(100)61-7-5-8-73(52-61)111-112(101)102/h5,7-50,52-53H,3-4,6,51H2,1-2H3,(H,101,102).
What are the key properties of [3-[5-[4-[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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl] hydrogen sulfite?
[3-[5-[4-[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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl] hydrogen sulfite has a molecular weight of 1627.61 g/mol, XLogP of 22.21, 27 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[4-[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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl] hydrogen sulfite is sourced from PubChem (CID 58795320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).