pentafluoro-[1,1,2,2,3,3,4,4-octafluoro-6-(1-propyl-1,2,4-triazol-4-ium-4-yl)hexyl]-λ6-sulfane

C11H13F13N3S+ — CID 156600012

IUPACpentafluoro-[1,1,2,2,3,3,4,4-octafluoro-6-(1-propyl-1,2,4-triazol-4-ium-4-yl)hexyl]-λ6-sulfane
SMILESCCCn1c[n+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F)cn1
InChIInChI=1S/C11H13F13N3S/c1-2-4-27-7-26(6-25-27)5-3-8(12,13)9(14,15)10(16,17)11(18,19)28(20,21,22,23)24/h6-7H,2-5H2,1H3/q+1
InChIKeyDQNHBUABUFMNIQ-UHFFFAOYSA-N
MW466.29 g/mol
LogP5.77
Rot. Bonds9

About pentafluoro-[1,1,2,2,3,3,4,4-octafluoro-6-(1-propyl-1,2,4-triazol-4-ium-4-yl)hexyl]-λ6-sulfane

pentafluoro-[1,1,2,2,3,3,4,4-octafluoro-6-(1-propyl-1,2,4-triazol-4-ium-4-yl)hexyl]-λ6-sulfane (PubChem CID 156600012) has the molecular formula C11H13F13N3S+ and a molecular weight of 466.29 g/mol. Its IUPAC name is pentafluoro-[1,1,2,2,3,3,4,4-octafluoro-6-(1-propyl-1,2,4-triazol-4-ium-4-yl)hexyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[1,1,2,2,3,3,4,4-octafluoro-6-(1-propyl-1,2,4-triazol-4-ium-4-yl)hexyl]-λ6-sulfane
PubChem CID156600012
Molecular FormulaC11H13F13N3S+
Molecular Weight466.29 g/mol
Exact Mass466.06
IUPAC Namepentafluoro-[1,1,2,2,3,3,4,4-octafluoro-6-(1-propyl-1,2,4-triazol-4-ium-4-yl)hexyl]-λ6-sulfane
SMILESCCCn1c[n+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F)cn1
InChIInChI=1S/C11H13F13N3S/c1-2-4-27-7-26(6-25-27)5-3-8(12,13)9(14,15)10(16,17)11(18,19)28(20,21,22,23)24/h6-7H,2-5H2,1H3/q+1
InChIKeyDQNHBUABUFMNIQ-UHFFFAOYSA-N
XLogP5.77
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.29
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentafluoro-[1,1,2,2,3,3,4,4-octafluoro-6-(1-propyl-1,2,4-triazol-4-ium-4-yl)hexyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[1,1,2,2,3,3,4,4-octafluoro-6-(1-propyl-1,2,4-triazol-4-ium-4-yl)hexyl]-λ6-sulfane (CID 156600012) is pentafluoro-[1,1,2,2,3,3,4,4-octafluoro-6-(1-propyl-1,2,4-triazol-4-ium-4-yl)hexyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[1,1,2,2,3,3,4,4-octafluoro-6-(1-propyl-1,2,4-triazol-4-ium-4-yl)hexyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[1,1,2,2,3,3,4,4-octafluoro-6-(1-propyl-1,2,4-triazol-4-ium-4-yl)hexyl]-λ6-sulfane is CCCn1c[n+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F)cn1.
What is the InChIKey of pentafluoro-[1,1,2,2,3,3,4,4-octafluoro-6-(1-propyl-1,2,4-triazol-4-ium-4-yl)hexyl]-λ6-sulfane?
The InChIKey is DQNHBUABUFMNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F13N3S/c1-2-4-27-7-26(6-25-27)5-3-8(12,13)9(14,15)10(16,17)11(18,19)28(20,21,22,23)24/h6-7H,2-5H2,1H3/q+1.
What are the key properties of pentafluoro-[1,1,2,2,3,3,4,4-octafluoro-6-(1-propyl-1,2,4-triazol-4-ium-4-yl)hexyl]-λ6-sulfane?
pentafluoro-[1,1,2,2,3,3,4,4-octafluoro-6-(1-propyl-1,2,4-triazol-4-ium-4-yl)hexyl]-λ6-sulfane has a molecular weight of 466.29 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[1,1,2,2,3,3,4,4-octafluoro-6-(1-propyl-1,2,4-triazol-4-ium-4-yl)hexyl]-λ6-sulfane is sourced from PubChem (CID 156600012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).