ethyl 2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetate

C11H14F9NO4S — CID 131726678

IUPACethyl 2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetate
SMILESCCCN(CC(=O)OCC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F9NO4S/c1-3-5-21(6-7(22)25-4-2)26(23,24)11(19,20)9(14,15)8(12,13)10(16,17)18/h3-6H2,1-2H3
InChIKeyCOCHFZWLJBHYBB-UHFFFAOYSA-N
MW427.29 g/mol
LogP3.02
Rot. Bonds9

About ethyl 2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetate

ethyl 2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetate (PubChem CID 131726678) has the molecular formula C11H14F9NO4S and a molecular weight of 427.29 g/mol. Its IUPAC name is ethyl 2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetate
PubChem CID131726678
Molecular FormulaC11H14F9NO4S
Molecular Weight427.29 g/mol
Exact Mass427.05
IUPAC Nameethyl 2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetate
SMILESCCCN(CC(=O)OCC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F9NO4S/c1-3-5-21(6-7(22)25-4-2)26(23,24)11(19,20)9(14,15)8(12,13)10(16,17)18/h3-6H2,1-2H3
InChIKeyCOCHFZWLJBHYBB-UHFFFAOYSA-N
XLogP3.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetate?
The IUPAC name of ethyl 2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetate (CID 131726678) is ethyl 2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetate.
What is the SMILES notation for ethyl 2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetate?
The canonical SMILES for ethyl 2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetate is CCCN(CC(=O)OCC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetate?
The InChIKey is COCHFZWLJBHYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F9NO4S/c1-3-5-21(6-7(22)25-4-2)26(23,24)11(19,20)9(14,15)8(12,13)10(16,17)18/h3-6H2,1-2H3.
What are the key properties of ethyl 2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetate?
ethyl 2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetate has a molecular weight of 427.29 g/mol, XLogP of 3.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(propyl)amino]acetate is sourced from PubChem (CID 131726678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).