1,2,3,4,5-pentafluoro-6-[2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzene

C15H8F5IO2S — CID 85326572

IUPAC1,2,3,4,5-pentafluoro-6-[2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzene
SMILESO=S(=O)(C=Cc1c(F)c(F)c(F)c(F)c1F)Cc1ccc(I)cc1
InChIInChI=1S/C15H8F5IO2S/c16-11-10(12(17)14(19)15(20)13(11)18)5-6-24(22,23)7-8-1-3-9(21)4-2-8/h1-6H,7H2
InChIKeyWQJUGIORJZOXRQ-UHFFFAOYSA-N
MW474.19 g/mol
LogP4.57
Rot. Bonds4

About 1,2,3,4,5-pentafluoro-6-[2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzene

1,2,3,4,5-pentafluoro-6-[2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzene (PubChem CID 85326572) has the molecular formula C15H8F5IO2S and a molecular weight of 474.19 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzene
PubChem CID85326572
Molecular FormulaC15H8F5IO2S
Molecular Weight474.19 g/mol
Exact Mass473.92
IUPAC Name1,2,3,4,5-pentafluoro-6-[2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzene
SMILESO=S(=O)(C=Cc1c(F)c(F)c(F)c(F)c1F)Cc1ccc(I)cc1
InChIInChI=1S/C15H8F5IO2S/c16-11-10(12(17)14(19)15(20)13(11)18)5-6-24(22,23)7-8-1-3-9(21)4-2-8/h1-6H,7H2
InChIKeyWQJUGIORJZOXRQ-UHFFFAOYSA-N
XLogP4.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.19
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzoic acid
CID 11258895
1,4-bis[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylmethyl]benzene
CID 5388092
1,3,5-trifluoro-2-[2-[(4-methylphenyl)methylsulfonyl]ethenyl]benzene
CID 91462317
1-[2-[(4-chlorophenyl)methylsulfonyl]ethenyl]-2,3,4-trifluorobenzene
CID 85434227
1-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylmethyl]-4-methylbenzene
CID 14087488
1-iodo-4-[(E)-2-[[(E)-2-(4-iodophenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]benzene
CID 86619224
3-[2-[(4-fluorophenyl)methylsulfonyl]ethenyl]furan
CID 173247017
1-[2-(4-fluorophenyl)ethenylsulfonylmethyl]-4-methoxybenzene
CID 54452495
[(E)-2-benzylsulfonylethenyl]sulfonylmethylbenzene
CID 6158098
1,3-dimethoxy-2-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene
CID 10132484
1,2,3,4,5-pentafluoro-6-[2-[[1-fluoro-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]sulfonylmethylsulfonyl]ethenyl]benzene
CID 173037321
1-bromo-4-[2-[4-(trifluoromethyl)phenyl]ethenylsulfonylmethyl]benzene
CID 91375961

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzene (CID 85326572) is 1,2,3,4,5-pentafluoro-6-[2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzene is O=S(=O)(C=Cc1c(F)c(F)c(F)c(F)c1F)Cc1ccc(I)cc1.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzene?
The InChIKey is WQJUGIORJZOXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F5IO2S/c16-11-10(12(17)14(19)15(20)13(11)18)5-6-24(22,23)7-8-1-3-9(21)4-2-8/h1-6H,7H2.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzene?
1,2,3,4,5-pentafluoro-6-[2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzene has a molecular weight of 474.19 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[2-[(4-iodophenyl)methylsulfonyl]ethenyl]benzene is sourced from PubChem (CID 85326572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).