[4-[[3-iodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium

C38H38IO4S+ — CID 166021497

About [4-[[3-iodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium

[4-[[3-iodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium (PubChem CID 166021497) has the molecular formula C38H38IO4S+ and a molecular weight of 717.69 g/mol. Its IUPAC name is [4-[[3-iodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium.

Molecular Properties

• Compound Name: [4-[[3-iodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium
• PubChem CID: 166021497
• Molecular Formula: C38H38IO4S+
• Molecular Weight: 717.69 g/mol
• Exact Mass: 717.15
• IUPAC Name: [4-[[3-iodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium
• SMILES: CC1(OC(=O)COc2ccc(COc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2I)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C38H38IO4S/c1-38(29-19-27-18-28(21-29)22-30(38)20-27)43-37(40)25-42-36-17-12-26(23-35(36)39)24-41-31-13-15-34(16-14-31)44(32-8-4-2-5-9-32)33-10-6-3-7-11-33/h2-17,23,27-30H,18-22,24-25H2,1H3/q+1
• InChIKey: VLGPJMVZBCJHGQ-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.69
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[3-iodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium?

The IUPAC name of [4-[[3-iodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium (CID 166021497) is [4-[[3-iodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium.

What is the SMILES notation for [4-[[3-iodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium?

The canonical SMILES for [4-[[3-iodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium is CC1(OC(=O)COc2ccc(COc3ccc([S+](c4ccccc4)c4ccccc4)cc3)cc2I)C2CC3CC(C2)CC1C3.

What is the InChIKey of [4-[[3-iodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium?

The InChIKey is VLGPJMVZBCJHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38IO4S/c1-38(29-19-27-18-28(21-29)22-30(38)20-27)43-37(40)25-42-36-17-12-26(23-35(36)39)24-41-31-13-15-34(16-14-31)44(32-8-4-2-5-9-32)33-10-6-3-7-11-33/h2-17,23,27-30H,18-22,24-25H2,1H3/q+1.

What are the key properties of [4-[[3-iodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium?

[4-[[3-iodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium has a molecular weight of 717.69 g/mol, XLogP of 9.10, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-iodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 166021497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).