[4-[[3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)selenolan-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate

C37H40O9SSe — CID 134881901

About [4-[[3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)selenolan-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate

[4-[[3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)selenolan-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate (PubChem CID 134881901) has the molecular formula C37H40O9SSe and a molecular weight of 739.75 g/mol. Its IUPAC name is [4-[[3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)selenolan-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate.

Molecular Properties

• Compound Name: [4-[[3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)selenolan-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate
• PubChem CID: 134881901
• Molecular Formula: C37H40O9SSe
• Molecular Weight: 739.75 g/mol
• Exact Mass: 740.16
• IUPAC Name: [4-[[3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)selenolan-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate
• SMILES: O=S(=O)([O-])OC1COC(c2ccccc2)OC1C[Se+]1CC(OCc2ccccc2)C(OCc2ccccc2)C1COCc1ccccc1
• InChI: InChI=1S/C37H40O9SSe/c38-47(39,40)46-32-24-44-37(31-19-11-4-12-20-31)45-33(32)26-48-27-34(42-22-29-15-7-2-8-16-29)36(43-23-30-17-9-3-10-18-30)35(48)25-41-21-28-13-5-1-6-14-28/h1-20,32-37H,21-27H2
• InChIKey: PHEAJUGKVIIZAI-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 112.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.75
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)selenolan-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate?

The IUPAC name of [4-[[3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)selenolan-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate (CID 134881901) is [4-[[3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)selenolan-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate.

What is the SMILES notation for [4-[[3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)selenolan-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate?

The canonical SMILES for [4-[[3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)selenolan-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate is O=S(=O)([O-])OC1COC(c2ccccc2)OC1C[Se+]1CC(OCc2ccccc2)C(OCc2ccccc2)C1COCc1ccccc1.

What is the InChIKey of [4-[[3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)selenolan-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate?

The InChIKey is PHEAJUGKVIIZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40O9SSe/c38-47(39,40)46-32-24-44-37(31-19-11-4-12-20-31)45-33(32)26-48-27-34(42-22-29-15-7-2-8-16-29)36(43-23-30-17-9-3-10-18-30)35(48)25-41-21-28-13-5-1-6-14-28/h1-20,32-37H,21-27H2.

What are the key properties of [4-[[3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)selenolan-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate?

[4-[[3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)selenolan-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate has a molecular weight of 739.75 g/mol, XLogP of 6.21, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)selenolan-1-ium-1-yl]methyl]-2-phenyl-1,3-dioxan-5-yl] sulfate is sourced from PubChem (CID 134881901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).