ethyl 2-[[3,3,4,4,5,5,6,6,6-nonafluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexyl]amino]acetate

C14H11F18NO4S — CID 139988731

IUPACethyl 2-[[3,3,4,4,5,5,6,6,6-nonafluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexyl]amino]acetate
SMILESCCOC(=O)CNC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H11F18NO4S/c1-2-37-6(34)4-33-5(3-7(15,16)8(17,18)9(19,20)12(25,26)27)38(35,36)14(31,32)11(23,24)10(21,22)13(28,29)30/h5,33H,2-4H2,1H3
InChIKeyXELMMYSARJFYAT-UHFFFAOYSA-N
MW631.28 g/mol
LogP5.16
Rot. Bonds12

About ethyl 2-[[3,3,4,4,5,5,6,6,6-nonafluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexyl]amino]acetate

ethyl 2-[[3,3,4,4,5,5,6,6,6-nonafluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexyl]amino]acetate (PubChem CID 139988731) has the molecular formula C14H11F18NO4S and a molecular weight of 631.28 g/mol. Its IUPAC name is ethyl 2-[[3,3,4,4,5,5,6,6,6-nonafluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3,3,4,4,5,5,6,6,6-nonafluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexyl]amino]acetate
PubChem CID139988731
Molecular FormulaC14H11F18NO4S
Molecular Weight631.28 g/mol
Exact Mass631.01
IUPAC Nameethyl 2-[[3,3,4,4,5,5,6,6,6-nonafluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexyl]amino]acetate
SMILESCCOC(=O)CNC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H11F18NO4S/c1-2-37-6(34)4-33-5(3-7(15,16)8(17,18)9(19,20)12(25,26)27)38(35,36)14(31,32)11(23,24)10(21,22)13(28,29)30/h5,33H,2-4H2,1H3
InChIKeyXELMMYSARJFYAT-UHFFFAOYSA-N
XLogP5.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.28
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[3,3,4,4,5,5,6,6,6-nonafluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexyl]amino]acetate?
The IUPAC name of ethyl 2-[[3,3,4,4,5,5,6,6,6-nonafluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexyl]amino]acetate (CID 139988731) is ethyl 2-[[3,3,4,4,5,5,6,6,6-nonafluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3,3,4,4,5,5,6,6,6-nonafluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3,3,4,4,5,5,6,6,6-nonafluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexyl]amino]acetate is CCOC(=O)CNC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-[[3,3,4,4,5,5,6,6,6-nonafluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexyl]amino]acetate?
The InChIKey is XELMMYSARJFYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F18NO4S/c1-2-37-6(34)4-33-5(3-7(15,16)8(17,18)9(19,20)12(25,26)27)38(35,36)14(31,32)11(23,24)10(21,22)13(28,29)30/h5,33H,2-4H2,1H3.
What are the key properties of ethyl 2-[[3,3,4,4,5,5,6,6,6-nonafluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexyl]amino]acetate?
ethyl 2-[[3,3,4,4,5,5,6,6,6-nonafluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexyl]amino]acetate has a molecular weight of 631.28 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3,3,4,4,5,5,6,6,6-nonafluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexyl]amino]acetate is sourced from PubChem (CID 139988731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).