1,1,1,4,4,4-hexafluoro-2-[1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-yl]sulfanyl-2-(trifluoromethyl)butane

C10H4F18S — CID 87625207

IUPAC1,1,1,4,4,4-hexafluoro-2-[1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-yl]sulfanyl-2-(trifluoromethyl)butane
SMILESFC(F)(F)CC(SC(CC(F)(F)F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H4F18S/c11-5(12,13)1-3(7(17,18)19,8(20,21)22)29-4(9(23,24)25,10(26,27)28)2-6(14,15)16/h1-2H2
InChIKeyLGGBALVFYMPSNJ-UHFFFAOYSA-N
MW498.17 g/mol
LogP7.35
Rot. Bonds4

About 1,1,1,4,4,4-hexafluoro-2-[1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-yl]sulfanyl-2-(trifluoromethyl)butane

1,1,1,4,4,4-hexafluoro-2-[1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-yl]sulfanyl-2-(trifluoromethyl)butane (PubChem CID 87625207) has the molecular formula C10H4F18S and a molecular weight of 498.17 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluoro-2-[1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-yl]sulfanyl-2-(trifluoromethyl)butane.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluoro-2-[1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-yl]sulfanyl-2-(trifluoromethyl)butane
PubChem CID87625207
Molecular FormulaC10H4F18S
Molecular Weight498.17 g/mol
Exact Mass497.97
IUPAC Name1,1,1,4,4,4-hexafluoro-2-[1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-yl]sulfanyl-2-(trifluoromethyl)butane
SMILESFC(F)(F)CC(SC(CC(F)(F)F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H4F18S/c11-5(12,13)1-3(7(17,18)19,8(20,21)22)29-4(9(23,24)25,10(26,27)28)2-6(14,15)16/h1-2H2
InChIKeyLGGBALVFYMPSNJ-UHFFFAOYSA-N
XLogP7.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.17
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluoro-2-[1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-yl]sulfanyl-2-(trifluoromethyl)butane?
The IUPAC name of 1,1,1,4,4,4-hexafluoro-2-[1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-yl]sulfanyl-2-(trifluoromethyl)butane (CID 87625207) is 1,1,1,4,4,4-hexafluoro-2-[1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-yl]sulfanyl-2-(trifluoromethyl)butane.
What is the SMILES notation for 1,1,1,4,4,4-hexafluoro-2-[1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-yl]sulfanyl-2-(trifluoromethyl)butane?
The canonical SMILES for 1,1,1,4,4,4-hexafluoro-2-[1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-yl]sulfanyl-2-(trifluoromethyl)butane is FC(F)(F)CC(SC(CC(F)(F)F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,4-hexafluoro-2-[1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-yl]sulfanyl-2-(trifluoromethyl)butane?
The InChIKey is LGGBALVFYMPSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F18S/c11-5(12,13)1-3(7(17,18)19,8(20,21)22)29-4(9(23,24)25,10(26,27)28)2-6(14,15)16/h1-2H2.
What are the key properties of 1,1,1,4,4,4-hexafluoro-2-[1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-yl]sulfanyl-2-(trifluoromethyl)butane?
1,1,1,4,4,4-hexafluoro-2-[1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-yl]sulfanyl-2-(trifluoromethyl)butane has a molecular weight of 498.17 g/mol, XLogP of 7.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluoro-2-[1,1,1,4,4,4-hexafluoro-2-(trifluoromethyl)butan-2-yl]sulfanyl-2-(trifluoromethyl)butane is sourced from PubChem (CID 87625207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).