4-[(Z)-1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-(4-methoxyphenyl)-2-[4-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid

C67H48F6O14S4 — CID 59533677

IUPAC4-[(Z)-1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-(4-methoxyphenyl)-2-[4-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
SMILESCOc1ccc(/C(=C(\c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(c6ccc(Oc7ccc(S(=O)(=O)c8ccc(C)cc8)cc7)cc6)(C(F)(F)F)C(F)(F)F)cc5)cc4)cc3)cc2)c2ccc(S(=O)(=O)O)cc2)c2ccc(SOOO)cc2)cc1
InChIInChI=1S/C67H48F6O14S4/c1-43-3-33-58(34-4-43)89(75,76)59-37-27-55(28-38-59)84-52-21-13-48(14-22-52)65(66(68,69)70,67(71,72)73)49-15-23-53(24-16-49)85-56-29-41-61(42-30-56)90(77,78)60-39-25-54(26-40-60)83-51-19-7-45(8-20-51)64(47-11-35-62(36-12-47)91(79,80)81)63(44-5-17-50(82-2)18-6-44)46-9-31-57(32-10-46)88-87-86-74/h3-42,74H,1-2H3,(H,79,80,81)/b64-63-
InChIKeyPJAIVBPJXWFSTN-MJGXADGJSA-N
MW1319.36 g/mol
LogP17.14
Rot. Bonds21

About 4-[(Z)-1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-(4-methoxyphenyl)-2-[4-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid

4-[(Z)-1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-(4-methoxyphenyl)-2-[4-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid (PubChem CID 59533677) has the molecular formula C67H48F6O14S4 and a molecular weight of 1319.36 g/mol. Its IUPAC name is 4-[(Z)-1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-(4-methoxyphenyl)-2-[4-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(Z)-1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-(4-methoxyphenyl)-2-[4-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
PubChem CID59533677
Molecular FormulaC67H48F6O14S4
Molecular Weight1319.36 g/mol
Exact Mass1318.18
IUPAC Name4-[(Z)-1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-(4-methoxyphenyl)-2-[4-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid
SMILESCOc1ccc(/C(=C(\c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(c6ccc(Oc7ccc(S(=O)(=O)c8ccc(C)cc8)cc7)cc6)(C(F)(F)F)C(F)(F)F)cc5)cc4)cc3)cc2)c2ccc(S(=O)(=O)O)cc2)c2ccc(SOOO)cc2)cc1
InChIInChI=1S/C67H48F6O14S4/c1-43-3-33-58(34-4-43)89(75,76)59-37-27-55(28-38-59)84-52-21-13-48(14-22-52)65(66(68,69)70,67(71,72)73)49-15-23-53(24-16-49)85-56-29-41-61(42-30-56)90(77,78)60-39-25-54(26-40-60)83-51-19-7-45(8-20-51)64(47-11-35-62(36-12-47)91(79,80)81)63(44-5-17-50(82-2)18-6-44)46-9-31-57(32-10-46)88-87-86-74/h3-42,74H,1-2H3,(H,79,80,81)/b64-63-
InChIKeyPJAIVBPJXWFSTN-MJGXADGJSA-N
XLogP17.14
TPSA198.26 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.36
LogP ≤ 517.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(Z)-1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-(4-methoxyphenyl)-2-[4-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-(4-methoxyphenyl)-2-[4-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 4-[(Z)-1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-(4-methoxyphenyl)-2-[4-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid (CID 59533677) is 4-[(Z)-1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-(4-methoxyphenyl)-2-[4-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(Z)-1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-(4-methoxyphenyl)-2-[4-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 4-[(Z)-1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-(4-methoxyphenyl)-2-[4-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid is COc1ccc(/C(=C(\c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(c6ccc(Oc7ccc(S(=O)(=O)c8ccc(C)cc8)cc7)cc6)(C(F)(F)F)C(F)(F)F)cc5)cc4)cc3)cc2)c2ccc(S(=O)(=O)O)cc2)c2ccc(SOOO)cc2)cc1.
What is the InChIKey of 4-[(Z)-1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-(4-methoxyphenyl)-2-[4-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?
The InChIKey is PJAIVBPJXWFSTN-MJGXADGJSA-N. The full InChI is InChI=1S/C67H48F6O14S4/c1-43-3-33-58(34-4-43)89(75,76)59-37-27-55(28-38-59)84-52-21-13-48(14-22-52)65(66(68,69)70,67(71,72)73)49-15-23-53(24-16-49)85-56-29-41-61(42-30-56)90(77,78)60-39-25-54(26-40-60)83-51-19-7-45(8-20-51)64(47-11-35-62(36-12-47)91(79,80)81)63(44-5-17-50(82-2)18-6-44)46-9-31-57(32-10-46)88-87-86-74/h3-42,74H,1-2H3,(H,79,80,81)/b64-63-.
What are the key properties of 4-[(Z)-1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-(4-methoxyphenyl)-2-[4-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid?
4-[(Z)-1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-(4-methoxyphenyl)-2-[4-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid has a molecular weight of 1319.36 g/mol, XLogP of 17.14, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-(4-methoxyphenyl)-2-[4-(trioxidanylsulfanyl)phenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 59533677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).