1,2,3,4,5-pentafluoro-6-[2-[[1-fluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]benzene

C₁₇H₅F₁₁O₄S₂ — CID 173037321

About 1,2,3,4,5-pentafluoro-6-[2-[[1-fluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]benzene

1,2,3,4,5-pentafluoro-6-[2-[[1-fluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]benzene (PubChem CID 173037321) has the molecular formula C₁₇H₅F₁₁O₄S₂ and a molecular weight of 546.34 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[2-[[1-fluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]benzene.

Molecular Properties

• Compound Name: 1,2,3,4,5-pentafluoro-6-[2-[[1-fluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]benzene
• PubChem CID: 173037321
• Molecular Formula: C₁₇H₅F₁₁O₄S₂
• Molecular Weight: 546.34 g/mol
• Exact Mass: 545.95
• IUPAC Name: 1,2,3,4,5-pentafluoro-6-[2-[[1-fluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]benzene
• SMILES: O=S(=O)(C=Cc1c(F)c(F)c(F)c(F)c1F)CS(=O)(=O)C(F)=Cc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C17H5F11O4S2/c18-7(3-6-10(21)14(25)17(28)15(26)11(6)22)34(31,32)4-33(29,30)2-1-5-8(19)12(23)16(27)13(24)9(5)20/h1-3H,4H2
• InChIKey: MUNLVBRGWLAKDH-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 68.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.34
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[2-[[1-fluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]benzene?

The IUPAC name of 1,2,3,4,5-pentafluoro-6-[2-[[1-fluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]benzene (CID 173037321) is 1,2,3,4,5-pentafluoro-6-[2-[[1-fluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]benzene.

What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[2-[[1-fluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]benzene?

The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[2-[[1-fluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]benzene is O=S(=O)(C=Cc1c(F)c(F)c(F)c(F)c1F)CS(=O)(=O)C(F)=Cc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[2-[[1-fluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]benzene?

The InChIKey is MUNLVBRGWLAKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H5F11O4S2/c18-7(3-6-10(21)14(25)17(28)15(26)11(6)22)34(31,32)4-33(29,30)2-1-5-8(19)12(23)16(27)13(24)9(5)20/h1-3H,4H2.

What are the key properties of 1,2,3,4,5-pentafluoro-6-[2-[[1-fluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]benzene?

1,2,3,4,5-pentafluoro-6-[2-[[1-fluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]benzene has a molecular weight of 546.34 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5-pentafluoro-6-[2-[[1-fluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]benzene is sourced from PubChem (CID 173037321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 173037321 — identifiers, structure, computed properties (public domain)

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