diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium

C36H45O9S+ — CID 22057125

About diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium

diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium (PubChem CID 22057125) has the molecular formula C36H45O9S+ and a molecular weight of 653.81 g/mol. Its IUPAC name is diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium.

Molecular Properties

• Compound Name: diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
• PubChem CID: 22057125
• Molecular Formula: C36H45O9S+
• Molecular Weight: 653.81 g/mol
• Exact Mass: 653.28
• IUPAC Name: diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
• SMILES: CC(C)(C)OC(=O)COc1cc(OCC(=O)OC(C)(C)C)c([S+](c2ccccc2)c2ccccc2)c(OCC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C36H45O9S/c1-34(2,3)43-30(37)22-40-25-20-28(41-23-31(38)44-35(4,5)6)33(29(21-25)42-24-32(39)45-36(7,8)9)46(26-16-12-10-13-17-26)27-18-14-11-15-19-27/h10-21H,22-24H2,1-9H3/q+1
• InChIKey: MUGBBKORLCDPRY-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.81
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?

The IUPAC name of diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium (CID 22057125) is diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium.

What is the SMILES notation for diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?

The canonical SMILES for diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium is CC(C)(C)OC(=O)COc1cc(OCC(=O)OC(C)(C)C)c([S+](c2ccccc2)c2ccccc2)c(OCC(=O)OC(C)(C)C)c1.

What is the InChIKey of diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?

The InChIKey is MUGBBKORLCDPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45O9S/c1-34(2,3)43-30(37)22-40-25-20-28(41-23-31(38)44-35(4,5)6)33(29(21-25)42-24-32(39)45-36(7,8)9)46(26-16-12-10-13-17-26)27-18-14-11-15-19-27/h10-21H,22-24H2,1-9H3/q+1.

What are the key properties of diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?

diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium has a molecular weight of 653.81 g/mol, XLogP of 6.94, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium is sourced from PubChem (CID 22057125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).