3-[4-[4-[2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid

C57H42F6O12S2 — CID 58750516

IUPAC3-[4-[4-[2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid
SMILESCOc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(Oc7ccc(C(=O)c8cccc(S(=O)(=O)O)c8)cc7SOOO)cc6)cc5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C57H42F6O12S2/c1-54(2,40-14-28-48(29-15-40)73-50-32-11-38(34-51(50)76-75-74-66)53(65)37-5-4-6-49(33-37)77(67,68)69)39-12-26-46(27-13-39)71-44-20-7-35(8-21-44)52(64)36-9-22-45(23-10-36)72-47-30-18-42(19-31-47)55(56(58,59)60,57(61,62)63)41-16-24-43(70-3)25-17-41/h4-34,66H,1-3H3,(H,67,68,69)
InChIKeyISNFRLCRDYDRJF-UHFFFAOYSA-N
MW1097.07 g/mol
LogP14.95
Rot. Bonds19

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

3-[4-[4-[2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid (PubChem CID 58750516) has the molecular formula C57H42F6O12S2 and a molecular weight of 1097.07 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[4-[4-[2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid
PubChem CID58750516
Molecular FormulaC57H42F6O12S2
Molecular Weight1097.07 g/mol
Exact Mass1096.20
IUPAC Name3-[4-[4-[2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid
SMILESCOc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(Oc7ccc(C(=O)c8cccc(S(=O)(=O)O)c8)cc7SOOO)cc6)cc5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C57H42F6O12S2/c1-54(2,40-14-28-48(29-15-40)73-50-32-11-38(34-51(50)76-75-74-66)53(65)37-5-4-6-49(33-37)77(67,68)69)39-12-26-46(27-13-39)71-44-20-7-35(8-21-44)52(64)36-9-22-45(23-10-36)72-47-30-18-42(19-31-47)55(56(58,59)60,57(61,62)63)41-16-24-43(70-3)25-17-41/h4-34,66H,1-3H3,(H,67,68,69)
InChIKeyISNFRLCRDYDRJF-UHFFFAOYSA-N
XLogP14.95
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.07
LogP ≤ 514.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 3-[4-[4-[2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid?
The IUPAC name of 3-[4-[4-[2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid (CID 58750516) is 3-[4-[4-[2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid.
What is the SMILES notation for 3-[4-[4-[2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid?
The canonical SMILES for 3-[4-[4-[2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid is COc1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(Oc7ccc(C(=O)c8cccc(S(=O)(=O)O)c8)cc7SOOO)cc6)cc5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 3-[4-[4-[2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid?
The InChIKey is ISNFRLCRDYDRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42F6O12S2/c1-54(2,40-14-28-48(29-15-40)73-50-32-11-38(34-51(50)76-75-74-66)53(65)37-5-4-6-49(33-37)77(67,68)69)39-12-26-46(27-13-39)71-44-20-7-35(8-21-44)52(64)36-9-22-45(23-10-36)72-47-30-18-42(19-31-47)55(56(58,59)60,57(61,62)63)41-16-24-43(70-3)25-17-41/h4-34,66H,1-3H3,(H,67,68,69).
What are the key properties of 3-[4-[4-[2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid?
3-[4-[4-[2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid has a molecular weight of 1097.07 g/mol, XLogP of 14.95, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid is sourced from PubChem (CID 58750516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).