bis(trifluoromethylsulfonyl)azanide;1-[1-(4-chlorophenyl)ethenoxy]pyridin-1-ium

C15H11ClF6N2O5S2 — CID 170561730

IUPACbis(trifluoromethylsulfonyl)azanide;1-[1-(4-chlorophenyl)ethenoxy]pyridin-1-ium
SMILESC=C(O[n+]1ccccc1)c1ccc(Cl)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H11ClNO.C2F6NO4S2/c1-11(12-5-7-13(14)8-6-12)16-15-9-3-2-4-10-15;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-10H,1H2;/q+1;-1
InChIKeyQKPURGFDQGHYJV-UHFFFAOYSA-N
MW512.84 g/mol
LogP3.79
Rot. Bonds5

About bis(trifluoromethylsulfonyl)azanide;1-[1-(4-chlorophenyl)ethenoxy]pyridin-1-ium

bis(trifluoromethylsulfonyl)azanide;1-[1-(4-chlorophenyl)ethenoxy]pyridin-1-ium (PubChem CID 170561730) has the molecular formula C15H11ClF6N2O5S2 and a molecular weight of 512.84 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-[1-(4-chlorophenyl)ethenoxy]pyridin-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-[1-(4-chlorophenyl)ethenoxy]pyridin-1-ium
PubChem CID170561730
Molecular FormulaC15H11ClF6N2O5S2
Molecular Weight512.84 g/mol
Exact Mass511.97
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-[1-(4-chlorophenyl)ethenoxy]pyridin-1-ium
SMILESC=C(O[n+]1ccccc1)c1ccc(Cl)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H11ClNO.C2F6NO4S2/c1-11(12-5-7-13(14)8-6-12)16-15-9-3-2-4-10-15;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-10H,1H2;/q+1;-1
InChIKeyQKPURGFDQGHYJV-UHFFFAOYSA-N
XLogP3.79
TPSA95.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.84
LogP ≤ 53.79
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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Related Compounds

(R)-1-(6-chloropyridin-3-yl)-2,2,2-trifluoroethyl trifluoromethanesulfonate
CID 86707400
1-(6-Chloropyridin-3-yl)-2,2,2-trifluoroethyl trifluoromethanesulfonate
CID 86707401
(S)-1-(6-chloropyridin-3-yl)-2,2,2-trifluoroethyl trifluoromethanesulfonate
CID 86707412
1-[(4-Chlorophenyl)methoxy]-2-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-lambda6-sulfanyl]guanidine
CID 91473421
5-[4-Chloro-3-(trifluoromethyl)phenyl]-3-pyridin-4-yl-2,3-dihydro-1,2,4-oxadiazole
CID 143910135
1-(4-Chlorophenyl)-2,2,3,3,3-pentafluoro-1-pyridin-4-ylpropan-1-ol
CID 162511713
Bis(trifluoromethylsulfonyl)azanide;1-(1-phenylethenoxy)pyridin-1-ium
CID 170561705
Bis(trifluoromethylsulfonyl)azanide;1-[3-[(2-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium
CID 170561724
Bis(trifluoromethylsulfonyl)azanide;1-[3-[(4-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium
CID 170561738
Bis(trifluoromethylsulfonyl)azanide;1-[3-[(3-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium
CID 170561747
[1-(6-Chloro-3-pyridinyl)-2,2-difluoroethenyl] 4-methylbenzenesulfonate
CID 176246027
[2-(2-Chloro-3-pyridinyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 11233152

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-[1-(4-chlorophenyl)ethenoxy]pyridin-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-[1-(4-chlorophenyl)ethenoxy]pyridin-1-ium (CID 170561730) is bis(trifluoromethylsulfonyl)azanide;1-[1-(4-chlorophenyl)ethenoxy]pyridin-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-[1-(4-chlorophenyl)ethenoxy]pyridin-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-[1-(4-chlorophenyl)ethenoxy]pyridin-1-ium is C=C(O[n+]1ccccc1)c1ccc(Cl)cc1.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-(4-chlorophenyl)ethenoxy]pyridin-1-ium?
The InChIKey is QKPURGFDQGHYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClNO.C2F6NO4S2/c1-11(12-5-7-13(14)8-6-12)16-15-9-3-2-4-10-15;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-10H,1H2;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-[1-(4-chlorophenyl)ethenoxy]pyridin-1-ium?
bis(trifluoromethylsulfonyl)azanide;1-[1-(4-chlorophenyl)ethenoxy]pyridin-1-ium has a molecular weight of 512.84 g/mol, XLogP of 3.79, 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-(4-chlorophenyl)ethenoxy]pyridin-1-ium is sourced from PubChem (CID 170561730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).