[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]sulfanylbenzene

C14H6F16O2S — CID 134920795

IUPAC[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]sulfanylbenzene
SMILESFC(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)Sc1ccccc1
InChIInChI=1S/C14H6F16O2S/c15-7(8(16,17)33-6-4-2-1-3-5-6)31-14(29,30)10(20,12(24,25)26)32-13(27,28)9(18,19)11(21,22)23/h1-5,7H
InChIKeyWIBBHONOADDPRZ-UHFFFAOYSA-N
MW542.24 g/mol
LogP7.31
Rot. Bonds9

About [1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]sulfanylbenzene

[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]sulfanylbenzene (PubChem CID 134920795) has the molecular formula C14H6F16O2S and a molecular weight of 542.24 g/mol. Its IUPAC name is [1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]sulfanylbenzene.

Molecular Properties

Compound Name[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]sulfanylbenzene
PubChem CID134920795
Molecular FormulaC14H6F16O2S
Molecular Weight542.24 g/mol
Exact Mass541.98
IUPAC Name[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]sulfanylbenzene
SMILESFC(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)Sc1ccccc1
InChIInChI=1S/C14H6F16O2S/c15-7(8(16,17)33-6-4-2-1-3-5-6)31-14(29,30)10(20,12(24,25)26)32-13(27,28)9(18,19)11(21,22)23/h1-5,7H
InChIKeyWIBBHONOADDPRZ-UHFFFAOYSA-N
XLogP7.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.24
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 10709466
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CID 15514700
[(E)-1-bromo-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 100949086
2-(4-Fluorophenylthio)ethyl trifluoroacetate
CID 155919909
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CID 162413512
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CID 67387380

Frequently Asked Questions

What is the IUPAC name of [1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]sulfanylbenzene?
The IUPAC name of [1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]sulfanylbenzene (CID 134920795) is [1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]sulfanylbenzene.
What is the SMILES notation for [1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]sulfanylbenzene?
The canonical SMILES for [1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]sulfanylbenzene is FC(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)Sc1ccccc1.
What is the InChIKey of [1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]sulfanylbenzene?
The InChIKey is WIBBHONOADDPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F16O2S/c15-7(8(16,17)33-6-4-2-1-3-5-6)31-14(29,30)10(20,12(24,25)26)32-13(27,28)9(18,19)11(21,22)23/h1-5,7H.
What are the key properties of [1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]sulfanylbenzene?
[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]sulfanylbenzene has a molecular weight of 542.24 g/mol, XLogP of 7.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]sulfanylbenzene is sourced from PubChem (CID 134920795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).