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

C33H36O8S2 — CID 22901787

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

bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-methylbenzenesulfonate (PubChem CID 22901787) has the molecular formula C33H36O8S2 and a molecular weight of 624.78 g/mol. Its IUPAC name is bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-methylbenzenesulfonate
• PubChem CID: 22901787
• Molecular Formula: C33H36O8S2
• Molecular Weight: 624.78 g/mol
• Exact Mass: 624.19
• IUPAC Name: bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-methylbenzenesulfonate
• SMILES: COc1ccc([S+](c2ccc(OC)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C26H29O5S.C7H8O3S/c1-26(2,3)31-25(27)18-30-21-10-16-24(17-11-21)32(22-12-6-19(28-4)7-13-22)23-14-8-20(29-5)9-15-23;1-6-2-4-7(5-3-6)11(8,9)10/h6-17H,18H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: RXENUNVYRHGESN-UHFFFAOYSA-M
• XLogP: 6.42
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.78
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-methylbenzenesulfonate (CID 22901787) is bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-methylbenzenesulfonate.

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

The canonical SMILES for bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-methylbenzenesulfonate is COc1ccc([S+](c2ccc(OC)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.

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

The InChIKey is RXENUNVYRHGESN-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29O5S.C7H8O3S/c1-26(2,3)31-25(27)18-30-21-10-16-24(17-11-21)32(22-12-6-19(28-4)7-13-22)23-14-8-20(29-5)9-15-23;1-6-2-4-7(5-3-6)11(8,9)10/h6-17H,18H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.

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

bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-methylbenzenesulfonate has a molecular weight of 624.78 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-methoxyphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;4-methylbenzenesulfonate is sourced from PubChem (CID 22901787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).