bis(4-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate

C27H29F3O6S2 — CID 22901789

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

bis(4-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate (PubChem CID 22901789) has the molecular formula C27H29F3O6S2 and a molecular weight of 570.65 g/mol. Its IUPAC name is bis(4-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: bis(4-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
• PubChem CID: 22901789
• Molecular Formula: C27H29F3O6S2
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.14
• IUPAC Name: bis(4-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
• SMILES: Cc1ccc([S+](c2ccc(C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C26H29O3S.CHF3O3S/c1-19-6-12-22(13-7-19)30(23-14-8-20(2)9-15-23)24-16-10-21(11-17-24)28-18-25(27)29-26(3,4)5;2-1(3,4)8(5,6)7/h6-17H,18H2,1-5H3;(H,5,6,7)/q+1;/p-1
• InChIKey: XJNGAKIGYASKFW-UHFFFAOYSA-M
• XLogP: 6.17
• TPSA: 92.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis(4-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate (CID 22901789) is bis(4-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate.

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

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

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

The InChIKey is XJNGAKIGYASKFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29O3S.CHF3O3S/c1-19-6-12-22(13-7-19)30(23-14-8-20(2)9-15-23)24-16-10-21(11-17-24)28-18-25(27)29-26(3,4)5;2-1(3,4)8(5,6)7/h6-17H,18H2,1-5H3;(H,5,6,7)/q+1;/p-1.

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

bis(4-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate has a molecular weight of 570.65 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 22901789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).