1,2,3,4,5-pentafluoro-6-[[2-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]ethenyl]sulfanylmethyl]benzene

C16H4F10NO2S2- — CID 134102820

IUPAC1,2,3,4,5-pentafluoro-6-[[2-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]ethenyl]sulfanylmethyl]benzene
SMILESO=[N+]([O-])[C-]=C(SCc1c(F)c(F)c(F)c(F)c1F)SCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H4F10NO2S2/c17-7-4(8(18)12(22)15(25)11(7)21)2-30-6(1-27(28)29)31-3-5-9(19)13(23)16(26)14(24)10(5)20/h2-3H2/q-1
InChIKeyMEQAHLLFESMXFD-UHFFFAOYSA-N
MW496.33 g/mol
LogP6.12
Rot. Bonds7

About 1,2,3,4,5-pentafluoro-6-[[2-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]ethenyl]sulfanylmethyl]benzene

1,2,3,4,5-pentafluoro-6-[[2-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]ethenyl]sulfanylmethyl]benzene (PubChem CID 134102820) has the molecular formula C16H4F10NO2S2- and a molecular weight of 496.33 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[[2-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]ethenyl]sulfanylmethyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[[2-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]ethenyl]sulfanylmethyl]benzene
PubChem CID134102820
Molecular FormulaC16H4F10NO2S2-
Molecular Weight496.33 g/mol
Exact Mass495.95
IUPAC Name1,2,3,4,5-pentafluoro-6-[[2-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]ethenyl]sulfanylmethyl]benzene
SMILESO=[N+]([O-])[C-]=C(SCc1c(F)c(F)c(F)c(F)c1F)SCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H4F10NO2S2/c17-7-4(8(18)12(22)15(25)11(7)21)2-30-6(1-27(28)29)31-3-5-9(19)13(23)16(26)14(24)10(5)20/h2-3H2/q-1
InChIKeyMEQAHLLFESMXFD-UHFFFAOYSA-N
XLogP6.12
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.33
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[[2-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]ethenyl]sulfanylmethyl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[[2-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]ethenyl]sulfanylmethyl]benzene (CID 134102820) is 1,2,3,4,5-pentafluoro-6-[[2-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]ethenyl]sulfanylmethyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[[2-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]ethenyl]sulfanylmethyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[[2-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]ethenyl]sulfanylmethyl]benzene is O=[N+]([O-])[C-]=C(SCc1c(F)c(F)c(F)c(F)c1F)SCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[[2-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]ethenyl]sulfanylmethyl]benzene?
The InChIKey is MEQAHLLFESMXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4F10NO2S2/c17-7-4(8(18)12(22)15(25)11(7)21)2-30-6(1-27(28)29)31-3-5-9(19)13(23)16(26)14(24)10(5)20/h2-3H2/q-1.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[[2-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]ethenyl]sulfanylmethyl]benzene?
1,2,3,4,5-pentafluoro-6-[[2-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]ethenyl]sulfanylmethyl]benzene has a molecular weight of 496.33 g/mol, XLogP of 6.12, 7 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-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]ethenyl]sulfanylmethyl]benzene is sourced from PubChem (CID 134102820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).