2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)ethyl 2,2-dimethylbutanoate

C19H16F23NO4S — CID 59940540

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H16F23NO4S/c1-4-8(2,3)7(44)47-6-5-43-48(45,46)19(41,42)17(36,37)15(32,33)13(28,29)11(24,25)9(20,21)10(22,23)12(26,27)14(30,31)16(34,35)18(38,39)40/h43H,4-6H2,1-3H3
InChIKeyHJJLLOQTVVOAEK-UHFFFAOYSA-N
MW791.36 g/mol
LogP7.76
Rot. Bonds16

About 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)ethyl 2,2-dimethylbutanoate

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)ethyl 2,2-dimethylbutanoate (PubChem CID 59940540) has the molecular formula C19H16F23NO4S and a molecular weight of 791.36 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)ethyl 2,2-dimethylbutanoate
PubChem CID59940540
Molecular FormulaC19H16F23NO4S
Molecular Weight791.36 g/mol
Exact Mass791.04
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H16F23NO4S/c1-4-8(2,3)7(44)47-6-5-43-48(45,46)19(41,42)17(36,37)15(32,33)13(28,29)11(24,25)9(20,21)10(22,23)12(26,27)14(30,31)16(34,35)18(38,39)40/h43H,4-6H2,1-3H3
InChIKeyHJJLLOQTVVOAEK-UHFFFAOYSA-N
XLogP7.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.36
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)ethyl 2,2-dimethylbutanoate (CID 59940540) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)ethyl 2,2-dimethylbutanoate?
The InChIKey is HJJLLOQTVVOAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F23NO4S/c1-4-8(2,3)7(44)47-6-5-43-48(45,46)19(41,42)17(36,37)15(32,33)13(28,29)11(24,25)9(20,21)10(22,23)12(26,27)14(30,31)16(34,35)18(38,39)40/h43H,4-6H2,1-3H3.
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)ethyl 2,2-dimethylbutanoate?
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)ethyl 2,2-dimethylbutanoate has a molecular weight of 791.36 g/mol, XLogP of 7.76, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecylsulfonylamino)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59940540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).