[[1,1-difluoro-2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium

C25H24F2O4S2 — CID 58112882

About [[1,1-difluoro-2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium

[[1,1-difluoro-2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium (PubChem CID 58112882) has the molecular formula C25H24F2O4S2 and a molecular weight of 490.59 g/mol. Its IUPAC name is [[1,1-difluoro-2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium.

Molecular Properties

• Compound Name: [[1,1-difluoro-2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium
• PubChem CID: 58112882
• Molecular Formula: C25H24F2O4S2
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.11
• IUPAC Name: [[1,1-difluoro-2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium
• SMILES: C=C(C)C(=C)OCC(F)(F)S(=O)([O-])(O[S+](c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H24F2O4S2/c1-20(2)21(3)30-19-25(26,27)33(28,29,24-17-11-6-12-18-24)31-32(22-13-7-4-8-14-22)23-15-9-5-10-16-23/h4-18H,1,3,19H2,2H3
• InChIKey: NLKUFQXGYQRXPT-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 58.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[1,1-difluoro-2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium?

The IUPAC name of [[1,1-difluoro-2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium (CID 58112882) is [[1,1-difluoro-2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium.

What is the SMILES notation for [[1,1-difluoro-2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium?

The canonical SMILES for [[1,1-difluoro-2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium is C=C(C)C(=C)OCC(F)(F)S(=O)([O-])(O[S+](c1ccccc1)c1ccccc1)c1ccccc1.

What is the InChIKey of [[1,1-difluoro-2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium?

The InChIKey is NLKUFQXGYQRXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2O4S2/c1-20(2)21(3)30-19-25(26,27)33(28,29,24-17-11-6-12-18-24)31-32(22-13-7-4-8-14-22)23-15-9-5-10-16-23/h4-18H,1,3,19H2,2H3.

What are the key properties of [[1,1-difluoro-2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium?

[[1,1-difluoro-2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium has a molecular weight of 490.59 g/mol, XLogP of 6.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [[1,1-difluoro-2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-oxido-oxo-phenyl-λ6-sulfanyl]oxy-diphenylsulfanium is sourced from PubChem (CID 58112882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).