5-[4-[4-[2-[4-[[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid

C59H52O12S2 — CID 58944108

About 5-[4-[4-[2-[4-[[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid

5-[4-[4-[2-[4-[[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid (PubChem CID 58944108) has the molecular formula C59H52O12S2 and a molecular weight of 1017.19 g/mol. Its IUPAC name is 5-[4-[4-[2-[4-[[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[4-[4-[2-[4-[[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid
• PubChem CID: 58944108
• Molecular Formula: C59H52O12S2
• Molecular Weight: 1017.19 g/mol
• Exact Mass: 1016.29
• IUPAC Name: 5-[4-[4-[2-[4-[[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid
• SMILES: COc1ccc(C(C)(C)c2ccc(Oc3ccc(C(=O)c4ccc(COc5ccc(C(C)(C)c6ccc(Oc7ccc(C(=O)c8ccc(C)c(S(=O)(=O)O)c8)cc7SOOO)cc6)cc5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C59H52O12S2/c1-38-7-10-43(36-55(38)73(63,64)65)57(61)42-15-34-53(54(35-42)72-71-70-62)69-52-32-22-47(23-33-52)59(4,5)45-18-28-49(29-19-45)67-37-39-8-11-40(12-9-39)56(60)41-13-24-50(25-14-41)68-51-30-20-46(21-31-51)58(2,3)44-16-26-48(66-6)27-17-44/h7-36,62H,37H2,1-6H3,(H,63,64,65)
• InChIKey: FJPQHSDNTBOIIR-UHFFFAOYSA-N
• XLogP: 13.96
• TPSA: 164.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.19
LogP ≤ 5	13.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-[4-[[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid?

The IUPAC name of 5-[4-[4-[2-[4-[[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid (CID 58944108) is 5-[4-[4-[2-[4-[[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid.

What is the SMILES notation for 5-[4-[4-[2-[4-[[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid?

The canonical SMILES for 5-[4-[4-[2-[4-[[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid is COc1ccc(C(C)(C)c2ccc(Oc3ccc(C(=O)c4ccc(COc5ccc(C(C)(C)c6ccc(Oc7ccc(C(=O)c8ccc(C)c(S(=O)(=O)O)c8)cc7SOOO)cc6)cc5)cc4)cc3)cc2)cc1.

What is the InChIKey of 5-[4-[4-[2-[4-[[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid?

The InChIKey is FJPQHSDNTBOIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H52O12S2/c1-38-7-10-43(36-55(38)73(63,64)65)57(61)42-15-34-53(54(35-42)72-71-70-62)69-52-32-22-47(23-33-52)59(4,5)45-18-28-49(29-19-45)67-37-39-8-11-40(12-9-39)56(60)41-13-24-50(25-14-41)68-51-30-20-46(21-31-51)58(2,3)44-16-26-48(66-6)27-17-44/h7-36,62H,37H2,1-6H3,(H,63,64,65).

What are the key properties of 5-[4-[4-[2-[4-[[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid?

5-[4-[4-[2-[4-[[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid has a molecular weight of 1017.19 g/mol, XLogP of 13.96, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[2-[4-[[4-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)benzoyl]-2-methylbenzenesulfonic acid is sourced from PubChem (CID 58944108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).