bis(trifluoromethylsulfonyl)azanide;3-(2,2,2-trifluoroethyl)-1,3-thiazol-3-ium

C7H5F9N2O4S3 — CID 157295216

IUPACbis(trifluoromethylsulfonyl)azanide;3-(2,2,2-trifluoroethyl)-1,3-thiazol-3-ium
SMILESFC(F)(F)C[n+]1ccsc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H5F3NS.C2F6NO4S2/c6-5(7,8)3-9-1-2-10-4-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-2,4H,3H2;/q+1;-1
InChIKeyUUXGVGYRJUDCCE-UHFFFAOYSA-N
MW448.31 g/mol
LogP2.66
Rot. Bonds3

About bis(trifluoromethylsulfonyl)azanide;3-(2,2,2-trifluoroethyl)-1,3-thiazol-3-ium

bis(trifluoromethylsulfonyl)azanide;3-(2,2,2-trifluoroethyl)-1,3-thiazol-3-ium (PubChem CID 157295216) has the molecular formula C7H5F9N2O4S3 and a molecular weight of 448.31 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;3-(2,2,2-trifluoroethyl)-1,3-thiazol-3-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;3-(2,2,2-trifluoroethyl)-1,3-thiazol-3-ium
PubChem CID157295216
Molecular FormulaC7H5F9N2O4S3
Molecular Weight448.31 g/mol
Exact Mass447.93
IUPAC Namebis(trifluoromethylsulfonyl)azanide;3-(2,2,2-trifluoroethyl)-1,3-thiazol-3-ium
SMILESFC(F)(F)C[n+]1ccsc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H5F3NS.C2F6NO4S2/c6-5(7,8)3-9-1-2-10-4-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-2,4H,3H2;/q+1;-1
InChIKeyUUXGVGYRJUDCCE-UHFFFAOYSA-N
XLogP2.66
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;3-(2,2,2-trifluoroethyl)-1,3-thiazol-3-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;3-(2,2,2-trifluoroethyl)-1,3-thiazol-3-ium (CID 157295216) is bis(trifluoromethylsulfonyl)azanide;3-(2,2,2-trifluoroethyl)-1,3-thiazol-3-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;3-(2,2,2-trifluoroethyl)-1,3-thiazol-3-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;3-(2,2,2-trifluoroethyl)-1,3-thiazol-3-ium is FC(F)(F)C[n+]1ccsc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;3-(2,2,2-trifluoroethyl)-1,3-thiazol-3-ium?
The InChIKey is UUXGVGYRJUDCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3NS.C2F6NO4S2/c6-5(7,8)3-9-1-2-10-4-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-2,4H,3H2;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;3-(2,2,2-trifluoroethyl)-1,3-thiazol-3-ium?
bis(trifluoromethylsulfonyl)azanide;3-(2,2,2-trifluoroethyl)-1,3-thiazol-3-ium has a molecular weight of 448.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;3-(2,2,2-trifluoroethyl)-1,3-thiazol-3-ium is sourced from PubChem (CID 157295216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).