[hydroxy-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxidanium

C28H26F9O6S2+ — CID 123593440

About [hydroxy-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxidanium

[hydroxy-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxidanium (PubChem CID 123593440) has the molecular formula C28H26F9O6S2+ and a molecular weight of 693.63 g/mol. Its IUPAC name is [hydroxy-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxidanium.

Molecular Properties

• Compound Name: [hydroxy-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxidanium
• PubChem CID: 123593440
• Molecular Formula: C28H26F9O6S2+
• Molecular Weight: 693.63 g/mol
• Exact Mass: 693.10
• IUPAC Name: [hydroxy-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxidanium
• SMILES: CC(C)(C)OC(=O)COc1ccc(S([O+]=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C28H25F9O6S2/c1-24(2,3)42-23(38)18-41-19-14-16-22(17-15-19)44(20-10-6-4-7-11-20,21-12-8-5-9-13-21)43-45(39,40)28(36,37)26(31,32)25(29,30)27(33,34)35/h4-17H,18H2,1-3H3/p+1
• InChIKey: VTEMSAZNPIWHQK-UHFFFAOYSA-O
• XLogP: 8.67
• TPSA: 84.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.63
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [hydroxy-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxidanium?

The IUPAC name of [hydroxy-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxidanium (CID 123593440) is [hydroxy-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxidanium.

What is the SMILES notation for [hydroxy-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxidanium?

The canonical SMILES for [hydroxy-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxidanium is CC(C)(C)OC(=O)COc1ccc(S([O+]=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [hydroxy-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxidanium?

The InChIKey is VTEMSAZNPIWHQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H25F9O6S2/c1-24(2,3)42-23(38)18-41-19-14-16-22(17-15-19)44(20-10-6-4-7-11-20,21-12-8-5-9-13-21)43-45(39,40)28(36,37)26(31,32)25(29,30)27(33,34)35/h4-17H,18H2,1-3H3/p+1.

What are the key properties of [hydroxy-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxidanium?

[hydroxy-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxidanium has a molecular weight of 693.63 g/mol, XLogP of 8.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-λ4-sulfanyl]oxidanium is sourced from PubChem (CID 123593440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).