bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-ethyl-2,3,5-trimethylpyrazol-2-ium

C12H15F10N3O4S2 — CID 141464911

IUPACbis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-ethyl-2,3,5-trimethylpyrazol-2-ium
SMILESCCn1c(C)cc(C)[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H15N2.C4F10NO4S2/c1-5-10-8(3)6-7(2)9(10)4;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h6H,5H2,1-4H3;/q+1;-1
InChIKeyKYHNGUHTIYJLSL-UHFFFAOYSA-N
MW519.38 g/mol
LogP3.28
Rot. Bonds5

About bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-ethyl-2,3,5-trimethylpyrazol-2-ium

bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-ethyl-2,3,5-trimethylpyrazol-2-ium (PubChem CID 141464911) has the molecular formula C12H15F10N3O4S2 and a molecular weight of 519.38 g/mol. Its IUPAC name is bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-ethyl-2,3,5-trimethylpyrazol-2-ium.

Molecular Properties

Compound Namebis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-ethyl-2,3,5-trimethylpyrazol-2-ium
PubChem CID141464911
Molecular FormulaC12H15F10N3O4S2
Molecular Weight519.38 g/mol
Exact Mass519.03
IUPAC Namebis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-ethyl-2,3,5-trimethylpyrazol-2-ium
SMILESCCn1c(C)cc(C)[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H15N2.C4F10NO4S2/c1-5-10-8(3)6-7(2)9(10)4;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h6H,5H2,1-4H3;/q+1;-1
InChIKeyKYHNGUHTIYJLSL-UHFFFAOYSA-N
XLogP3.28
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.38
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-ethyl-2,3,5-trimethylpyrazol-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-ethyl-2,3,5-trimethylpyrazol-2-ium?
The IUPAC name of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-ethyl-2,3,5-trimethylpyrazol-2-ium (CID 141464911) is bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-ethyl-2,3,5-trimethylpyrazol-2-ium.
What is the SMILES notation for bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-ethyl-2,3,5-trimethylpyrazol-2-ium?
The canonical SMILES for bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-ethyl-2,3,5-trimethylpyrazol-2-ium is CCn1c(C)cc(C)[n+]1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-ethyl-2,3,5-trimethylpyrazol-2-ium?
The InChIKey is KYHNGUHTIYJLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2.C4F10NO4S2/c1-5-10-8(3)6-7(2)9(10)4;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h6H,5H2,1-4H3;/q+1;-1.
What are the key properties of bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-ethyl-2,3,5-trimethylpyrazol-2-ium?
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-ethyl-2,3,5-trimethylpyrazol-2-ium has a molecular weight of 519.38 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-ethyl-2,3,5-trimethylpyrazol-2-ium is sourced from PubChem (CID 141464911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).