bis(trifluoromethylsulfonyl)phosphane;triethyl(heptyl)azanium

C15H31F6NO4PS2+ — CID 171922946

IUPACbis(trifluoromethylsulfonyl)phosphane;triethyl(heptyl)azanium
SMILESCCCCCCC[N+](CC)(CC)CC.O=S(=O)(PS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H30N.C2HF6O4PS2/c1-5-9-10-11-12-13-14(6-2,7-3)8-4;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h5-13H2,1-4H3;13H/q+1;
InChIKeyJHIMIFBAAPEZKU-UHFFFAOYSA-N
MW498.51 g/mol
LogP5.20
Rot. Bonds11

About bis(trifluoromethylsulfonyl)phosphane;triethyl(heptyl)azanium

bis(trifluoromethylsulfonyl)phosphane;triethyl(heptyl)azanium (PubChem CID 171922946) has the molecular formula C15H31F6NO4PS2+ and a molecular weight of 498.51 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)phosphane;triethyl(heptyl)azanium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)phosphane;triethyl(heptyl)azanium
PubChem CID171922946
Molecular FormulaC15H31F6NO4PS2+
Molecular Weight498.51 g/mol
Exact Mass498.13
IUPAC Namebis(trifluoromethylsulfonyl)phosphane;triethyl(heptyl)azanium
SMILESCCCCCCC[N+](CC)(CC)CC.O=S(=O)(PS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H30N.C2HF6O4PS2/c1-5-9-10-11-12-13-14(6-2,7-3)8-4;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h5-13H2,1-4H3;13H/q+1;
InChIKeyJHIMIFBAAPEZKU-UHFFFAOYSA-N
XLogP5.20
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)phosphane;triethyl(heptyl)azanium?
The IUPAC name of bis(trifluoromethylsulfonyl)phosphane;triethyl(heptyl)azanium (CID 171922946) is bis(trifluoromethylsulfonyl)phosphane;triethyl(heptyl)azanium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)phosphane;triethyl(heptyl)azanium?
The canonical SMILES for bis(trifluoromethylsulfonyl)phosphane;triethyl(heptyl)azanium is CCCCCCC[N+](CC)(CC)CC.O=S(=O)(PS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)phosphane;triethyl(heptyl)azanium?
The InChIKey is JHIMIFBAAPEZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N.C2HF6O4PS2/c1-5-9-10-11-12-13-14(6-2,7-3)8-4;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h5-13H2,1-4H3;13H/q+1;.
What are the key properties of bis(trifluoromethylsulfonyl)phosphane;triethyl(heptyl)azanium?
bis(trifluoromethylsulfonyl)phosphane;triethyl(heptyl)azanium has a molecular weight of 498.51 g/mol, XLogP of 5.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)phosphane;triethyl(heptyl)azanium is sourced from PubChem (CID 171922946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).