[2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,6-difluorobenzenesulfonate

C36H38F2O9S2 — CID 22057300

About [2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,6-difluorobenzenesulfonate

[2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,6-difluorobenzenesulfonate (PubChem CID 22057300) has the molecular formula C36H38F2O9S2 and a molecular weight of 716.82 g/mol. Its IUPAC name is [2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,6-difluorobenzenesulfonate.

Molecular Properties

• Compound Name: [2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,6-difluorobenzenesulfonate
• PubChem CID: 22057300
• Molecular Formula: C36H38F2O9S2
• Molecular Weight: 716.82 g/mol
• Exact Mass: 716.19
• IUPAC Name: [2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,6-difluorobenzenesulfonate
• SMILES: CC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)c(OCC(=O)OC(C)(C)C)c1.O=S(=O)([O-])c1c(F)cccc1F
• InChI: InChI=1S/C30H35O6S.C6H4F2O3S/c1-29(2,3)35-27(31)20-33-22-17-18-26(25(19-22)34-21-28(32)36-30(4,5)6)37(23-13-9-7-10-14-23)24-15-11-8-12-16-24;7-4-2-1-3-5(8)6(4)12(9,10)11/h7-19H,20-21H2,1-6H3;1-3H,(H,9,10,11)/q+1;/p-1
• InChIKey: QIOWUTYPOVIWCK-UHFFFAOYSA-M
• XLogP: 7.09
• TPSA: 128.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.82
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 [2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,6-difluorobenzenesulfonate?

The IUPAC name of [2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,6-difluorobenzenesulfonate (CID 22057300) is [2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,6-difluorobenzenesulfonate.

What is the SMILES notation for [2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,6-difluorobenzenesulfonate?

The canonical SMILES for [2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,6-difluorobenzenesulfonate is CC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)c(OCC(=O)OC(C)(C)C)c1.O=S(=O)([O-])c1c(F)cccc1F.

What is the InChIKey of [2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,6-difluorobenzenesulfonate?

The InChIKey is QIOWUTYPOVIWCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H35O6S.C6H4F2O3S/c1-29(2,3)35-27(31)20-33-22-17-18-26(25(19-22)34-21-28(32)36-30(4,5)6)37(23-13-9-7-10-14-23)24-15-11-8-12-16-24;7-4-2-1-3-5(8)6(4)12(9,10)11/h7-19H,20-21H2,1-6H3;1-3H,(H,9,10,11)/q+1;/p-1.

What are the key properties of [2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,6-difluorobenzenesulfonate?

[2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,6-difluorobenzenesulfonate has a molecular weight of 716.82 g/mol, XLogP of 7.09, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,6-difluorobenzenesulfonate is sourced from PubChem (CID 22057300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).