bis(trifluoromethylsulfonyl)azanide;1-(1-phenylethenoxy)pyridin-1-ium

C15H12F6N2O5S2 — CID 170561705

IUPACbis(trifluoromethylsulfonyl)azanide;1-(1-phenylethenoxy)pyridin-1-ium
SMILESC=C(O[n+]1ccccc1)c1ccccc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H12NO.C2F6NO4S2/c1-12(13-8-4-2-5-9-13)15-14-10-6-3-7-11-14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-11H,1H2;/q+1;-1
InChIKeyLNTAZLDFJDISSK-UHFFFAOYSA-N
MW478.39 g/mol
LogP3.13
Rot. Bonds5

About bis(trifluoromethylsulfonyl)azanide;1-(1-phenylethenoxy)pyridin-1-ium

bis(trifluoromethylsulfonyl)azanide;1-(1-phenylethenoxy)pyridin-1-ium (PubChem CID 170561705) has the molecular formula C15H12F6N2O5S2 and a molecular weight of 478.39 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-(1-phenylethenoxy)pyridin-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-(1-phenylethenoxy)pyridin-1-ium
PubChem CID170561705
Molecular FormulaC15H12F6N2O5S2
Molecular Weight478.39 g/mol
Exact Mass478.01
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-(1-phenylethenoxy)pyridin-1-ium
SMILESC=C(O[n+]1ccccc1)c1ccccc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H12NO.C2F6NO4S2/c1-12(13-8-4-2-5-9-13)15-14-10-6-3-7-11-14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-11H,1H2;/q+1;-1
InChIKeyLNTAZLDFJDISSK-UHFFFAOYSA-N
XLogP3.13
TPSA95.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-(1-phenylethenoxy)pyridin-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-(1-phenylethenoxy)pyridin-1-ium (CID 170561705) is bis(trifluoromethylsulfonyl)azanide;1-(1-phenylethenoxy)pyridin-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-(1-phenylethenoxy)pyridin-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-(1-phenylethenoxy)pyridin-1-ium is C=C(O[n+]1ccccc1)c1ccccc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-(1-phenylethenoxy)pyridin-1-ium?
The InChIKey is LNTAZLDFJDISSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12NO.C2F6NO4S2/c1-12(13-8-4-2-5-9-13)15-14-10-6-3-7-11-14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-11H,1H2;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-(1-phenylethenoxy)pyridin-1-ium?
bis(trifluoromethylsulfonyl)azanide;1-(1-phenylethenoxy)pyridin-1-ium has a molecular weight of 478.39 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-(1-phenylethenoxy)pyridin-1-ium is sourced from PubChem (CID 170561705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).