[(E)-1,1,1,2,5,6,6,6-octafluoro-2,4,5-tris(trifluoromethyl)hex-3-en-3-yl]sulfanylmethylbenzene

C16H7F17S — CID 134879538

IUPAC[(E)-1,1,1,2,5,6,6,6-octafluoro-2,4,5-tris(trifluoromethyl)hex-3-en-3-yl]sulfanylmethylbenzene
SMILESFC(F)(F)/C(=C(/SCc1ccccc1)C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H7F17S/c17-10(13(22,23)24,14(25,26)27)8(12(19,20)21)9(34-6-7-4-2-1-3-5-7)11(18,15(28,29)30)16(31,32)33/h1-5H,6H2/b9-8+
InChIKeyOYNFDGUFMCKEAV-CMDGGOBGSA-N
MW554.27 g/mol
LogP8.40
Rot. Bonds5

About [(E)-1,1,1,2,5,6,6,6-octafluoro-2,4,5-tris(trifluoromethyl)hex-3-en-3-yl]sulfanylmethylbenzene

[(E)-1,1,1,2,5,6,6,6-octafluoro-2,4,5-tris(trifluoromethyl)hex-3-en-3-yl]sulfanylmethylbenzene (PubChem CID 134879538) has the molecular formula C16H7F17S and a molecular weight of 554.27 g/mol. Its IUPAC name is [(E)-1,1,1,2,5,6,6,6-octafluoro-2,4,5-tris(trifluoromethyl)hex-3-en-3-yl]sulfanylmethylbenzene.

Molecular Properties

Compound Name[(E)-1,1,1,2,5,6,6,6-octafluoro-2,4,5-tris(trifluoromethyl)hex-3-en-3-yl]sulfanylmethylbenzene
PubChem CID134879538
Molecular FormulaC16H7F17S
Molecular Weight554.27 g/mol
Exact Mass554.00
IUPAC Name[(E)-1,1,1,2,5,6,6,6-octafluoro-2,4,5-tris(trifluoromethyl)hex-3-en-3-yl]sulfanylmethylbenzene
SMILESFC(F)(F)/C(=C(/SCc1ccccc1)C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H7F17S/c17-10(13(22,23)24,14(25,26)27)8(12(19,20)21)9(34-6-7-4-2-1-3-5-7)11(18,15(28,29)30)16(31,32)33/h1-5H,6H2/b9-8+
InChIKeyOYNFDGUFMCKEAV-CMDGGOBGSA-N
XLogP8.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.27
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(E)-1,1,1,2,5,6,6,6-octafluoro-2,4,5-tris(trifluoromethyl)hex-3-en-3-yl]sulfanylmethylbenzene?
The IUPAC name of [(E)-1,1,1,2,5,6,6,6-octafluoro-2,4,5-tris(trifluoromethyl)hex-3-en-3-yl]sulfanylmethylbenzene (CID 134879538) is [(E)-1,1,1,2,5,6,6,6-octafluoro-2,4,5-tris(trifluoromethyl)hex-3-en-3-yl]sulfanylmethylbenzene.
What is the SMILES notation for [(E)-1,1,1,2,5,6,6,6-octafluoro-2,4,5-tris(trifluoromethyl)hex-3-en-3-yl]sulfanylmethylbenzene?
The canonical SMILES for [(E)-1,1,1,2,5,6,6,6-octafluoro-2,4,5-tris(trifluoromethyl)hex-3-en-3-yl]sulfanylmethylbenzene is FC(F)(F)/C(=C(/SCc1ccccc1)C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(E)-1,1,1,2,5,6,6,6-octafluoro-2,4,5-tris(trifluoromethyl)hex-3-en-3-yl]sulfanylmethylbenzene?
The InChIKey is OYNFDGUFMCKEAV-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H7F17S/c17-10(13(22,23)24,14(25,26)27)8(12(19,20)21)9(34-6-7-4-2-1-3-5-7)11(18,15(28,29)30)16(31,32)33/h1-5H,6H2/b9-8+.
What are the key properties of [(E)-1,1,1,2,5,6,6,6-octafluoro-2,4,5-tris(trifluoromethyl)hex-3-en-3-yl]sulfanylmethylbenzene?
[(E)-1,1,1,2,5,6,6,6-octafluoro-2,4,5-tris(trifluoromethyl)hex-3-en-3-yl]sulfanylmethylbenzene has a molecular weight of 554.27 g/mol, XLogP of 8.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,1,1,2,5,6,6,6-octafluoro-2,4,5-tris(trifluoromethyl)hex-3-en-3-yl]sulfanylmethylbenzene is sourced from PubChem (CID 134879538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).