[1-(diethylamino)-4,4,5,5-tetrafluoro-5-(1,1,2,2,2-pentafluoroethylsulfonylsulfamoyl)pentan-2-yl] acetate

C13H19F9N2O6S2 — CID 118030878

IUPAC[1-(diethylamino)-4,4,5,5-tetrafluoro-5-(1,1,2,2,2-pentafluoroethylsulfonylsulfamoyl)pentan-2-yl] acetate
SMILESCCN(CC)CC(CC(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)F)OC(C)=O
InChIInChI=1S/C13H19F9N2O6S2/c1-4-24(5-2)7-9(30-8(3)25)6-10(14,15)12(19,20)31(26,27)23-32(28,29)13(21,22)11(16,17)18/h9,23H,4-7H2,1-3H3
InChIKeyZJGRCBCSYBVOEV-UHFFFAOYSA-N
MW534.42 g/mol
LogP2.28
Rot. Bonds12

About [1-(diethylamino)-4,4,5,5-tetrafluoro-5-(1,1,2,2,2-pentafluoroethylsulfonylsulfamoyl)pentan-2-yl] acetate

[1-(diethylamino)-4,4,5,5-tetrafluoro-5-(1,1,2,2,2-pentafluoroethylsulfonylsulfamoyl)pentan-2-yl] acetate (PubChem CID 118030878) has the molecular formula C13H19F9N2O6S2 and a molecular weight of 534.42 g/mol. Its IUPAC name is [1-(diethylamino)-4,4,5,5-tetrafluoro-5-(1,1,2,2,2-pentafluoroethylsulfonylsulfamoyl)pentan-2-yl] acetate.

Molecular Properties

Compound Name[1-(diethylamino)-4,4,5,5-tetrafluoro-5-(1,1,2,2,2-pentafluoroethylsulfonylsulfamoyl)pentan-2-yl] acetate
PubChem CID118030878
Molecular FormulaC13H19F9N2O6S2
Molecular Weight534.42 g/mol
Exact Mass534.05
IUPAC Name[1-(diethylamino)-4,4,5,5-tetrafluoro-5-(1,1,2,2,2-pentafluoroethylsulfonylsulfamoyl)pentan-2-yl] acetate
SMILESCCN(CC)CC(CC(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)F)OC(C)=O
InChIInChI=1S/C13H19F9N2O6S2/c1-4-24(5-2)7-9(30-8(3)25)6-10(14,15)12(19,20)31(26,27)23-32(28,29)13(21,22)11(16,17)18/h9,23H,4-7H2,1-3H3
InChIKeyZJGRCBCSYBVOEV-UHFFFAOYSA-N
XLogP2.28
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(diethylamino)-4,4,5,5-tetrafluoro-5-(1,1,2,2,2-pentafluoroethylsulfonylsulfamoyl)pentan-2-yl] acetate?
The IUPAC name of [1-(diethylamino)-4,4,5,5-tetrafluoro-5-(1,1,2,2,2-pentafluoroethylsulfonylsulfamoyl)pentan-2-yl] acetate (CID 118030878) is [1-(diethylamino)-4,4,5,5-tetrafluoro-5-(1,1,2,2,2-pentafluoroethylsulfonylsulfamoyl)pentan-2-yl] acetate.
What is the SMILES notation for [1-(diethylamino)-4,4,5,5-tetrafluoro-5-(1,1,2,2,2-pentafluoroethylsulfonylsulfamoyl)pentan-2-yl] acetate?
The canonical SMILES for [1-(diethylamino)-4,4,5,5-tetrafluoro-5-(1,1,2,2,2-pentafluoroethylsulfonylsulfamoyl)pentan-2-yl] acetate is CCN(CC)CC(CC(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)F)OC(C)=O.
What is the InChIKey of [1-(diethylamino)-4,4,5,5-tetrafluoro-5-(1,1,2,2,2-pentafluoroethylsulfonylsulfamoyl)pentan-2-yl] acetate?
The InChIKey is ZJGRCBCSYBVOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F9N2O6S2/c1-4-24(5-2)7-9(30-8(3)25)6-10(14,15)12(19,20)31(26,27)23-32(28,29)13(21,22)11(16,17)18/h9,23H,4-7H2,1-3H3.
What are the key properties of [1-(diethylamino)-4,4,5,5-tetrafluoro-5-(1,1,2,2,2-pentafluoroethylsulfonylsulfamoyl)pentan-2-yl] acetate?
[1-(diethylamino)-4,4,5,5-tetrafluoro-5-(1,1,2,2,2-pentafluoroethylsulfonylsulfamoyl)pentan-2-yl] acetate has a molecular weight of 534.42 g/mol, XLogP of 2.28, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(diethylamino)-4,4,5,5-tetrafluoro-5-(1,1,2,2,2-pentafluoroethylsulfonylsulfamoyl)pentan-2-yl] acetate is sourced from PubChem (CID 118030878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).