(3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium

C31H37O7S+ — CID 22901762

About (3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium

(3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium (PubChem CID 22901762) has the molecular formula C31H37O7S+ and a molecular weight of 553.70 g/mol. Its IUPAC name is (3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium.

Molecular Properties

• Compound Name: (3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
• PubChem CID: 22901762
• Molecular Formula: C31H37O7S+
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.23
• IUPAC Name: (3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
• SMILES: COc1cccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)c1
• InChI: InChI=1S/C31H37O7S/c1-30(2,3)37-28(32)20-35-22-11-15-25(16-12-22)39(27-10-8-9-24(19-27)34-7)26-17-13-23(14-18-26)36-21-29(33)38-31(4,5)6/h8-19H,20-21H2,1-7H3/q+1
• InChIKey: MAACTYKEEYPAGA-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?

The IUPAC name of (3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium (CID 22901762) is (3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium.

What is the SMILES notation for (3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?

The canonical SMILES for (3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium is COc1cccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)c1.

What is the InChIKey of (3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?

The InChIKey is MAACTYKEEYPAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37O7S/c1-30(2,3)37-28(32)20-35-22-11-15-25(16-12-22)39(27-10-8-9-24(19-27)34-7)26-17-13-23(14-18-26)36-21-29(33)38-31(4,5)6/h8-19H,20-21H2,1-7H3/q+1.

What are the key properties of (3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium?

(3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium has a molecular weight of 553.70 g/mol, XLogP of 6.23, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium is sourced from PubChem (CID 22901762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).