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

C64H52O19S4 — CID 58750507

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

2-[4-[2-[4-[4-[3-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-5-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 58750507) has the molecular formula C64H52O19S4 and a molecular weight of 1253.37 g/mol. Its IUPAC name is 2-[4-[2-[4-[4-[3-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-5-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[4-[3-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-5-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid
• PubChem CID: 58750507
• Molecular Formula: C64H52O19S4
• Molecular Weight: 1253.37 g/mol
• Exact Mass: 1252.20
• IUPAC Name: 2-[4-[2-[4-[4-[3-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-5-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid
• SMILES: COc1ccc(C(C)(C)c2ccc(Oc3ccc(C(=O)c4cccc(C(=O)c5ccc(Oc6ccc(C(C)(C)c7ccc(Oc8c(SOOO)cc(C(=O)c9cc(SOOO)cc(S(=O)(=O)O)c9)cc8S(=O)(=O)O)cc7)cc6)cc5)c4)cc3)cc2)cc1
• InChI: InChI=1S/C64H52O19S4/c1-63(2,45-13-25-49(76-5)26-14-45)46-15-27-52(28-16-46)77-50-21-9-39(10-22-50)59(65)41-7-6-8-42(33-41)60(66)40-11-23-51(24-12-40)78-53-29-17-47(18-30-53)64(3,4)48-19-31-54(32-20-48)79-62-57(85-83-81-69)36-44(37-58(62)87(73,74)75)61(67)43-34-55(84-82-80-68)38-56(35-43)86(70,71)72/h6-38,68-69H,1-5H3,(H,70,71,72)(H,73,74,75)
• InChIKey: HTFBZGDDHYOFNH-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 274.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.37
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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 2-[4-[2-[4-[4-[3-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-5-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid?

The IUPAC name of 2-[4-[2-[4-[4-[3-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-5-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid (CID 58750507) is 2-[4-[2-[4-[4-[3-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-5-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid.

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

The canonical SMILES for 2-[4-[2-[4-[4-[3-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-5-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid is COc1ccc(C(C)(C)c2ccc(Oc3ccc(C(=O)c4cccc(C(=O)c5ccc(Oc6ccc(C(C)(C)c7ccc(Oc8c(SOOO)cc(C(=O)c9cc(SOOO)cc(S(=O)(=O)O)c9)cc8S(=O)(=O)O)cc7)cc6)cc5)c4)cc3)cc2)cc1.

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

The InChIKey is HTFBZGDDHYOFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H52O19S4/c1-63(2,45-13-25-49(76-5)26-14-45)46-15-27-52(28-16-46)77-50-21-9-39(10-22-50)59(65)41-7-6-8-42(33-41)60(66)40-11-23-51(24-12-40)78-53-29-17-47(18-30-53)64(3,4)48-19-31-54(32-20-48)79-62-57(85-83-81-69)36-44(37-58(62)87(73,74)75)61(67)43-34-55(84-82-80-68)38-56(35-43)86(70,71)72/h6-38,68-69H,1-5H3,(H,70,71,72)(H,73,74,75).

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

2-[4-[2-[4-[4-[3-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-5-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 1253.37 g/mol, XLogP of 14.77, 25 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[4-[3-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-5-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 58750507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).