1,2,3,4,5-pentafluoro-6-[2-[2-(2,3,4,5,6-pentafluorophenyl)ethylsulfinyl]ethyl]benzene

C16H8F10OS — CID 139986963

IUPAC1,2,3,4,5-pentafluoro-6-[2-[2-(2,3,4,5,6-pentafluorophenyl)ethylsulfinyl]ethyl]benzene
SMILESO=S(CCc1c(F)c(F)c(F)c(F)c1F)CCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H8F10OS/c17-7-5(8(18)12(22)15(25)11(7)21)1-3-28(27)4-2-6-9(19)13(23)16(26)14(24)10(6)20/h1-4H2
InChIKeyVUQVWRLIMXUDRZ-UHFFFAOYSA-N
MW438.29 g/mol
LogP4.61
Rot. Bonds6

About 1,2,3,4,5-pentafluoro-6-[2-[2-(2,3,4,5,6-pentafluorophenyl)ethylsulfinyl]ethyl]benzene

1,2,3,4,5-pentafluoro-6-[2-[2-(2,3,4,5,6-pentafluorophenyl)ethylsulfinyl]ethyl]benzene (PubChem CID 139986963) has the molecular formula C16H8F10OS and a molecular weight of 438.29 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[2-[2-(2,3,4,5,6-pentafluorophenyl)ethylsulfinyl]ethyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[2-[2-(2,3,4,5,6-pentafluorophenyl)ethylsulfinyl]ethyl]benzene
PubChem CID139986963
Molecular FormulaC16H8F10OS
Molecular Weight438.29 g/mol
Exact Mass438.01
IUPAC Name1,2,3,4,5-pentafluoro-6-[2-[2-(2,3,4,5,6-pentafluorophenyl)ethylsulfinyl]ethyl]benzene
SMILESO=S(CCc1c(F)c(F)c(F)c(F)c1F)CCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H8F10OS/c17-7-5(8(18)12(22)15(25)11(7)21)1-3-28(27)4-2-6-9(19)13(23)16(26)14(24)10(6)20/h1-4H2
InChIKeyVUQVWRLIMXUDRZ-UHFFFAOYSA-N
XLogP4.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.29
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[2-(2,3,4,5,6-pentafluorophenyl)ethylsulfinyl]ethyl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[2-[2-(2,3,4,5,6-pentafluorophenyl)ethylsulfinyl]ethyl]benzene (CID 139986963) is 1,2,3,4,5-pentafluoro-6-[2-[2-(2,3,4,5,6-pentafluorophenyl)ethylsulfinyl]ethyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[2-[2-(2,3,4,5,6-pentafluorophenyl)ethylsulfinyl]ethyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[2-[2-(2,3,4,5,6-pentafluorophenyl)ethylsulfinyl]ethyl]benzene is O=S(CCc1c(F)c(F)c(F)c(F)c1F)CCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[2-[2-(2,3,4,5,6-pentafluorophenyl)ethylsulfinyl]ethyl]benzene?
The InChIKey is VUQVWRLIMXUDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F10OS/c17-7-5(8(18)12(22)15(25)11(7)21)1-3-28(27)4-2-6-9(19)13(23)16(26)14(24)10(6)20/h1-4H2.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[2-[2-(2,3,4,5,6-pentafluorophenyl)ethylsulfinyl]ethyl]benzene?
1,2,3,4,5-pentafluoro-6-[2-[2-(2,3,4,5,6-pentafluorophenyl)ethylsulfinyl]ethyl]benzene has a molecular weight of 438.29 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[2-[2-(2,3,4,5,6-pentafluorophenyl)ethylsulfinyl]ethyl]benzene is sourced from PubChem (CID 139986963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).