2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethylsulfanylbenzene

C12H9F9OS — CID 58224428

IUPAC2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethylsulfanylbenzene
SMILESFC(F)(F)C(OCCSc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H9F9OS/c13-10(14,15)9(11(16,17)18,12(19,20)21)22-6-7-23-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyZPPOEMNFVDZBCN-UHFFFAOYSA-N
MW372.25 g/mol
LogP5.22
Rot. Bonds5

About 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethylsulfanylbenzene

2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethylsulfanylbenzene (PubChem CID 58224428) has the molecular formula C12H9F9OS and a molecular weight of 372.25 g/mol. Its IUPAC name is 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethylsulfanylbenzene.

Molecular Properties

Compound Name2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethylsulfanylbenzene
PubChem CID58224428
Molecular FormulaC12H9F9OS
Molecular Weight372.25 g/mol
Exact Mass372.02
IUPAC Name2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethylsulfanylbenzene
SMILESFC(F)(F)C(OCCSc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H9F9OS/c13-10(14,15)9(11(16,17)18,12(19,20)21)22-6-7-23-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyZPPOEMNFVDZBCN-UHFFFAOYSA-N
XLogP5.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.25
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethylsulfanylbenzene?
The IUPAC name of 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethylsulfanylbenzene (CID 58224428) is 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethylsulfanylbenzene.
What is the SMILES notation for 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethylsulfanylbenzene?
The canonical SMILES for 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethylsulfanylbenzene is FC(F)(F)C(OCCSc1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethylsulfanylbenzene?
The InChIKey is ZPPOEMNFVDZBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F9OS/c13-10(14,15)9(11(16,17)18,12(19,20)21)22-6-7-23-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethylsulfanylbenzene?
2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethylsulfanylbenzene has a molecular weight of 372.25 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethylsulfanylbenzene is sourced from PubChem (CID 58224428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).