1-ethyl-1-methylpyrrolidin-1-ium;N-(1,1,2,2,2-pentafluoroethylsulfonyl)sulfamoyl fluoride

C9H17F6N2O4S2+ — CID 118659648

IUPAC1-ethyl-1-methylpyrrolidin-1-ium;N-(1,1,2,2,2-pentafluoroethylsulfonyl)sulfamoyl fluoride
SMILESCC[N+]1(C)CCCC1.O=S(=O)(F)NS(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H16N.C2HF6NO4S2/c1-3-8(2)6-4-5-7-8;3-1(4,5)2(6,7)14(10,11)9-15(8,12)13/h3-7H2,1-2H3;9H/q+1;
InChIKeyGYQXXIIUCWZBLX-UHFFFAOYSA-N
MW395.37 g/mol
LogP1.52
Rot. Bonds4

About 1-ethyl-1-methylpyrrolidin-1-ium;N-(1,1,2,2,2-pentafluoroethylsulfonyl)sulfamoyl fluoride

1-ethyl-1-methylpyrrolidin-1-ium;N-(1,1,2,2,2-pentafluoroethylsulfonyl)sulfamoyl fluoride (PubChem CID 118659648) has the molecular formula C9H17F6N2O4S2+ and a molecular weight of 395.37 g/mol. Its IUPAC name is 1-ethyl-1-methylpyrrolidin-1-ium;N-(1,1,2,2,2-pentafluoroethylsulfonyl)sulfamoyl fluoride.

Molecular Properties

Compound Name1-ethyl-1-methylpyrrolidin-1-ium;N-(1,1,2,2,2-pentafluoroethylsulfonyl)sulfamoyl fluoride
PubChem CID118659648
Molecular FormulaC9H17F6N2O4S2+
Molecular Weight395.37 g/mol
Exact Mass395.05
IUPAC Name1-ethyl-1-methylpyrrolidin-1-ium;N-(1,1,2,2,2-pentafluoroethylsulfonyl)sulfamoyl fluoride
SMILESCC[N+]1(C)CCCC1.O=S(=O)(F)NS(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H16N.C2HF6NO4S2/c1-3-8(2)6-4-5-7-8;3-1(4,5)2(6,7)14(10,11)9-15(8,12)13/h3-7H2,1-2H3;9H/q+1;
InChIKeyGYQXXIIUCWZBLX-UHFFFAOYSA-N
XLogP1.52
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-methylpyrrolidin-1-ium;N-(1,1,2,2,2-pentafluoroethylsulfonyl)sulfamoyl fluoride?
The IUPAC name of 1-ethyl-1-methylpyrrolidin-1-ium;N-(1,1,2,2,2-pentafluoroethylsulfonyl)sulfamoyl fluoride (CID 118659648) is 1-ethyl-1-methylpyrrolidin-1-ium;N-(1,1,2,2,2-pentafluoroethylsulfonyl)sulfamoyl fluoride.
What is the SMILES notation for 1-ethyl-1-methylpyrrolidin-1-ium;N-(1,1,2,2,2-pentafluoroethylsulfonyl)sulfamoyl fluoride?
The canonical SMILES for 1-ethyl-1-methylpyrrolidin-1-ium;N-(1,1,2,2,2-pentafluoroethylsulfonyl)sulfamoyl fluoride is CC[N+]1(C)CCCC1.O=S(=O)(F)NS(=O)(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-ethyl-1-methylpyrrolidin-1-ium;N-(1,1,2,2,2-pentafluoroethylsulfonyl)sulfamoyl fluoride?
The InChIKey is GYQXXIIUCWZBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N.C2HF6NO4S2/c1-3-8(2)6-4-5-7-8;3-1(4,5)2(6,7)14(10,11)9-15(8,12)13/h3-7H2,1-2H3;9H/q+1;.
What are the key properties of 1-ethyl-1-methylpyrrolidin-1-ium;N-(1,1,2,2,2-pentafluoroethylsulfonyl)sulfamoyl fluoride?
1-ethyl-1-methylpyrrolidin-1-ium;N-(1,1,2,2,2-pentafluoroethylsulfonyl)sulfamoyl fluoride has a molecular weight of 395.37 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-methylpyrrolidin-1-ium;N-(1,1,2,2,2-pentafluoroethylsulfonyl)sulfamoyl fluoride is sourced from PubChem (CID 118659648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).