[1-(diethylamino)-5-(ethylsulfonylsulfamoyl)-4,4,5,5-tetrafluoropentan-2-yl] acetate

C13H24F4N2O6S2 — CID 118029365

IUPAC[1-(diethylamino)-5-(ethylsulfonylsulfamoyl)-4,4,5,5-tetrafluoropentan-2-yl] acetate
SMILESCCN(CC)CC(CC(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)CC)OC(C)=O
InChIInChI=1S/C13H24F4N2O6S2/c1-5-19(6-2)9-11(25-10(4)20)8-12(14,15)13(16,17)27(23,24)18-26(21,22)7-3/h11,18H,5-9H2,1-4H3
InChIKeyYEORSMSPDDIKNI-UHFFFAOYSA-N
MW444.47 g/mol
LogP1.15
Rot. Bonds12

About [1-(diethylamino)-5-(ethylsulfonylsulfamoyl)-4,4,5,5-tetrafluoropentan-2-yl] acetate

[1-(diethylamino)-5-(ethylsulfonylsulfamoyl)-4,4,5,5-tetrafluoropentan-2-yl] acetate (PubChem CID 118029365) has the molecular formula C13H24F4N2O6S2 and a molecular weight of 444.47 g/mol. Its IUPAC name is [1-(diethylamino)-5-(ethylsulfonylsulfamoyl)-4,4,5,5-tetrafluoropentan-2-yl] acetate.

Molecular Properties

Compound Name[1-(diethylamino)-5-(ethylsulfonylsulfamoyl)-4,4,5,5-tetrafluoropentan-2-yl] acetate
PubChem CID118029365
Molecular FormulaC13H24F4N2O6S2
Molecular Weight444.47 g/mol
Exact Mass444.10
IUPAC Name[1-(diethylamino)-5-(ethylsulfonylsulfamoyl)-4,4,5,5-tetrafluoropentan-2-yl] acetate
SMILESCCN(CC)CC(CC(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)CC)OC(C)=O
InChIInChI=1S/C13H24F4N2O6S2/c1-5-19(6-2)9-11(25-10(4)20)8-12(14,15)13(16,17)27(23,24)18-26(21,22)7-3/h11,18H,5-9H2,1-4H3
InChIKeyYEORSMSPDDIKNI-UHFFFAOYSA-N
XLogP1.15
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 51.15
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)-5-(ethylsulfonylsulfamoyl)-4,4,5,5-tetrafluoropentan-2-yl] acetate?
The IUPAC name of [1-(diethylamino)-5-(ethylsulfonylsulfamoyl)-4,4,5,5-tetrafluoropentan-2-yl] acetate (CID 118029365) is [1-(diethylamino)-5-(ethylsulfonylsulfamoyl)-4,4,5,5-tetrafluoropentan-2-yl] acetate.
What is the SMILES notation for [1-(diethylamino)-5-(ethylsulfonylsulfamoyl)-4,4,5,5-tetrafluoropentan-2-yl] acetate?
The canonical SMILES for [1-(diethylamino)-5-(ethylsulfonylsulfamoyl)-4,4,5,5-tetrafluoropentan-2-yl] acetate is CCN(CC)CC(CC(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)CC)OC(C)=O.
What is the InChIKey of [1-(diethylamino)-5-(ethylsulfonylsulfamoyl)-4,4,5,5-tetrafluoropentan-2-yl] acetate?
The InChIKey is YEORSMSPDDIKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F4N2O6S2/c1-5-19(6-2)9-11(25-10(4)20)8-12(14,15)13(16,17)27(23,24)18-26(21,22)7-3/h11,18H,5-9H2,1-4H3.
What are the key properties of [1-(diethylamino)-5-(ethylsulfonylsulfamoyl)-4,4,5,5-tetrafluoropentan-2-yl] acetate?
[1-(diethylamino)-5-(ethylsulfonylsulfamoyl)-4,4,5,5-tetrafluoropentan-2-yl] acetate has a molecular weight of 444.47 g/mol, XLogP of 1.15, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(diethylamino)-5-(ethylsulfonylsulfamoyl)-4,4,5,5-tetrafluoropentan-2-yl] acetate is sourced from PubChem (CID 118029365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).