1-[4-[4-[2-[4-[4-[3-(4-methylbenzoyl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]ethanone

C44H36O8S — CID 58750887

About 1-[4-[4-[2-[4-[4-[3-(4-methylbenzoyl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]ethanone

1-[4-[4-[2-[4-[4-[3-(4-methylbenzoyl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]ethanone (PubChem CID 58750887) has the molecular formula C44H36O8S and a molecular weight of 724.83 g/mol. Its IUPAC name is 1-[4-[4-[2-[4-[4-[3-(4-methylbenzoyl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[2-[4-[4-[3-(4-methylbenzoyl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]ethanone
• PubChem CID: 58750887
• Molecular Formula: C44H36O8S
• Molecular Weight: 724.83 g/mol
• Exact Mass: 724.21
• IUPAC Name: 1-[4-[4-[2-[4-[4-[3-(4-methylbenzoyl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]ethanone
• SMILES: CC(=O)c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C(=O)c5cccc(C(=O)c6ccc(C)cc6)c5)cc4)cc3)cc2)c(SOOO)c1
• InChI: InChI=1S/C44H36O8S/c1-28-8-10-30(11-9-28)42(46)33-6-5-7-34(26-33)43(47)31-12-19-37(20-13-31)49-38-21-15-35(16-22-38)44(3,4)36-17-23-39(24-18-36)50-40-25-14-32(29(2)45)27-41(40)53-52-51-48/h5-27,48H,1-4H3
• InChIKey: SSNDSHOIZKQLEY-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.83
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[4-[4-[3-(4-methylbenzoyl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]ethanone?

The IUPAC name of 1-[4-[4-[2-[4-[4-[3-(4-methylbenzoyl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]ethanone (CID 58750887) is 1-[4-[4-[2-[4-[4-[3-(4-methylbenzoyl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]ethanone.

What is the SMILES notation for 1-[4-[4-[2-[4-[4-[3-(4-methylbenzoyl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]ethanone?

The canonical SMILES for 1-[4-[4-[2-[4-[4-[3-(4-methylbenzoyl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]ethanone is CC(=O)c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C(=O)c5cccc(C(=O)c6ccc(C)cc6)c5)cc4)cc3)cc2)c(SOOO)c1.

What is the InChIKey of 1-[4-[4-[2-[4-[4-[3-(4-methylbenzoyl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]ethanone?

The InChIKey is SSNDSHOIZKQLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36O8S/c1-28-8-10-30(11-9-28)42(46)33-6-5-7-34(26-33)43(47)31-12-19-37(20-13-31)49-38-21-15-35(16-22-38)44(3,4)36-17-23-39(24-18-36)50-40-25-14-32(29(2)45)27-41(40)53-52-51-48/h5-27,48H,1-4H3.

What are the key properties of 1-[4-[4-[2-[4-[4-[3-(4-methylbenzoyl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]ethanone?

1-[4-[4-[2-[4-[4-[3-(4-methylbenzoyl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]ethanone has a molecular weight of 724.83 g/mol, XLogP of 11.00, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-[4-[4-[3-(4-methylbenzoyl)benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-(trioxidanylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 58750887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).