bis(trifluoromethylsulfonyl)azanide;triphenylsulfanium

C20H15F6NO4S3 — CID 139203165

IUPACbis(trifluoromethylsulfonyl)azanide;triphenylsulfanium
SMILESO=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C2F6NO4S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-15H;/q+1;-1
InChIKeyZLJHCPCYKYJGGL-UHFFFAOYSA-N
MW543.53 g/mol
LogP5.84
Rot. Bonds5

About bis(trifluoromethylsulfonyl)azanide;triphenylsulfanium

bis(trifluoromethylsulfonyl)azanide;triphenylsulfanium (PubChem CID 139203165) has the molecular formula C20H15F6NO4S3 and a molecular weight of 543.53 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;triphenylsulfanium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;triphenylsulfanium
PubChem CID139203165
Molecular FormulaC20H15F6NO4S3
Molecular Weight543.53 g/mol
Exact Mass543.01
IUPAC Namebis(trifluoromethylsulfonyl)azanide;triphenylsulfanium
SMILESO=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C2F6NO4S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-15H;/q+1;-1
InChIKeyZLJHCPCYKYJGGL-UHFFFAOYSA-N
XLogP5.84
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.53
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;triphenylsulfanium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;triphenylsulfanium (CID 139203165) is bis(trifluoromethylsulfonyl)azanide;triphenylsulfanium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;triphenylsulfanium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;triphenylsulfanium is O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;triphenylsulfanium?
The InChIKey is ZLJHCPCYKYJGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C2F6NO4S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-15H;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;triphenylsulfanium?
bis(trifluoromethylsulfonyl)azanide;triphenylsulfanium has a molecular weight of 543.53 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;triphenylsulfanium is sourced from PubChem (CID 139203165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).