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

C17H5F11O4S2 — CID 173037321

IUPAC1,2,3,4,5-pentafluoro-6-[2-[[1-fluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]benzene
SMILESO=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
InChIInChI=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
InChIKeyMUNLVBRGWLAKDH-UHFFFAOYSA-N
MW546.34 g/mol
LogP4.80
Rot. Bonds6

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 Name1,2,3,4,5-pentafluoro-6-[2-[[1-fluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]benzene
PubChem CID173037321
Molecular FormulaC17H5F11O4S2
Molecular Weight546.34 g/mol
Exact Mass545.95
IUPAC Name1,2,3,4,5-pentafluoro-6-[2-[[1-fluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]benzene
SMILESO=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
InChIInChI=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
InChIKeyMUNLVBRGWLAKDH-UHFFFAOYSA-N
XLogP4.80
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.34
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).