triethyl-[1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl]azanium

C12H19F9NO3S+ — CID 138402797

IUPACtriethyl-[1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl]azanium
SMILESCC[N+](CC)(CC)C(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H19F9NO3S/c1-5-22(6-2,7-3)8(4)25-26(23,24)12(20,21)10(15,16)9(13,14)11(17,18)19/h8H,5-7H2,1-4H3/q+1
InChIKeyYHJYQOPSLSJYOP-UHFFFAOYSA-N
MW428.34 g/mol
LogP3.98
Rot. Bonds9

About triethyl-[1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl]azanium

triethyl-[1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl]azanium (PubChem CID 138402797) has the molecular formula C12H19F9NO3S+ and a molecular weight of 428.34 g/mol. Its IUPAC name is triethyl-[1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl]azanium.

Molecular Properties

Compound Nametriethyl-[1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl]azanium
PubChem CID138402797
Molecular FormulaC12H19F9NO3S+
Molecular Weight428.34 g/mol
Exact Mass428.09
IUPAC Nametriethyl-[1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl]azanium
SMILESCC[N+](CC)(CC)C(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H19F9NO3S/c1-5-22(6-2,7-3)8(4)25-26(23,24)12(20,21)10(15,16)9(13,14)11(17,18)19/h8H,5-7H2,1-4H3/q+1
InChIKeyYHJYQOPSLSJYOP-UHFFFAOYSA-N
XLogP3.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl-[1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl]azanium?
The IUPAC name of triethyl-[1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl]azanium (CID 138402797) is triethyl-[1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl]azanium.
What is the SMILES notation for triethyl-[1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl]azanium?
The canonical SMILES for triethyl-[1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl]azanium is CC[N+](CC)(CC)C(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of triethyl-[1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl]azanium?
The InChIKey is YHJYQOPSLSJYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F9NO3S/c1-5-22(6-2,7-3)8(4)25-26(23,24)12(20,21)10(15,16)9(13,14)11(17,18)19/h8H,5-7H2,1-4H3/q+1.
What are the key properties of triethyl-[1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl]azanium?
triethyl-[1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl]azanium has a molecular weight of 428.34 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl]azanium is sourced from PubChem (CID 138402797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).