5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-sulfophenoxy]benzoyl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid

C57H38F12O19S5 — CID 58922238

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-sulfophenoxy]benzoyl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
SMILESCOc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(Oc5ccc(C(c6ccc(Oc7ccc(S(=O)(=O)c8ccc(C)cc8)cc7)c(SOOO)c6)(C(F)(F)F)C(F)(F)F)cc5S(=O)(=O)O)cc4)cc3)c(SOOO)c2)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)O
InChIInChI=1S/C57H38F12O19S5/c1-31-3-19-41(20-4-31)91(73,74)42-21-17-40(18-22-42)83-44-24-10-35(28-48(44)90-88-86-72)53(56(64,65)66,57(67,68)69)37-12-26-46(50(30-37)93(78,79)80)84-39-15-7-33(8-16-39)51(70)32-5-13-38(14-6-32)82-43-23-9-34(27-47(43)89-87-85-71)52(54(58,59)60,55(61,62)63)36-11-25-45(81-2)49(29-36)92(75,76)77/h3-30,71-72H,1-2H3,(H,75,76,77)(H,78,79,80)
InChIKeyWZUAGMVNUMQGQR-UHFFFAOYSA-N
MW1415.22 g/mol
LogP15.62
Rot. Bonds23

About 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-sulfophenoxy]benzoyl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid

5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-sulfophenoxy]benzoyl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid (PubChem CID 58922238) has the molecular formula C57H38F12O19S5 and a molecular weight of 1415.22 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-sulfophenoxy]benzoyl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-sulfophenoxy]benzoyl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
PubChem CID58922238
Molecular FormulaC57H38F12O19S5
Molecular Weight1415.22 g/mol
Exact Mass1414.04
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-sulfophenoxy]benzoyl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
SMILESCOc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(Oc5ccc(C(c6ccc(Oc7ccc(S(=O)(=O)c8ccc(C)cc8)cc7)c(SOOO)c6)(C(F)(F)F)C(F)(F)F)cc5S(=O)(=O)O)cc4)cc3)c(SOOO)c2)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)O
InChIInChI=1S/C57H38F12O19S5/c1-31-3-19-41(20-4-31)91(73,74)42-21-17-40(18-22-42)83-44-24-10-35(28-48(44)90-88-86-72)53(56(64,65)66,57(67,68)69)37-12-26-46(50(30-37)93(78,79)80)84-39-15-7-33(8-16-39)51(70)32-5-13-38(14-6-32)82-43-23-9-34(27-47(43)89-87-85-71)52(54(58,59)60,55(61,62)63)36-11-25-45(81-2)49(29-36)92(75,76)77/h3-30,71-72H,1-2H3,(H,75,76,77)(H,78,79,80)
InChIKeyWZUAGMVNUMQGQR-UHFFFAOYSA-N
XLogP15.62
TPSA274.25 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001415.22
LogP ≤ 515.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-sulfophenoxy]benzoyl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-sulfophenoxy]benzoyl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid?
The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-sulfophenoxy]benzoyl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid (CID 58922238) is 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-sulfophenoxy]benzoyl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid.
What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-sulfophenoxy]benzoyl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid?
The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-sulfophenoxy]benzoyl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid is COc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(Oc5ccc(C(c6ccc(Oc7ccc(S(=O)(=O)c8ccc(C)cc8)cc7)c(SOOO)c6)(C(F)(F)F)C(F)(F)F)cc5S(=O)(=O)O)cc4)cc3)c(SOOO)c2)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)O.
What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-sulfophenoxy]benzoyl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid?
The InChIKey is WZUAGMVNUMQGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38F12O19S5/c1-31-3-19-41(20-4-31)91(73,74)42-21-17-40(18-22-42)83-44-24-10-35(28-48(44)90-88-86-72)53(56(64,65)66,57(67,68)69)37-12-26-46(50(30-37)93(78,79)80)84-39-15-7-33(8-16-39)51(70)32-5-13-38(14-6-32)82-43-23-9-34(27-47(43)89-87-85-71)52(54(58,59)60,55(61,62)63)36-11-25-45(81-2)49(29-36)92(75,76)77/h3-30,71-72H,1-2H3,(H,75,76,77)(H,78,79,80).
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-sulfophenoxy]benzoyl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid?
5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-sulfophenoxy]benzoyl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid has a molecular weight of 1415.22 g/mol, XLogP of 15.62, 23 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-sulfophenoxy]benzoyl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid is sourced from PubChem (CID 58922238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).