ethyl 2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoate

C9H10F8INO5S — CID 23236630

IUPACethyl 2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoate
SMILESCCOC(=O)C(C)NS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I
InChIInChI=1S/C9H10F8INO5S/c1-3-23-5(20)4(2)19-25(21,22)9(16,17)8(14,15)24-7(12,13)6(10,11)18/h4,19H,3H2,1-2H3
InChIKeyQLRBMPJMLFWCPF-UHFFFAOYSA-N
MW523.14 g/mol
LogP2.68
Rot. Bonds9

About ethyl 2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoate

ethyl 2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoate (PubChem CID 23236630) has the molecular formula C9H10F8INO5S and a molecular weight of 523.14 g/mol. Its IUPAC name is ethyl 2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoate
PubChem CID23236630
Molecular FormulaC9H10F8INO5S
Molecular Weight523.14 g/mol
Exact Mass522.92
IUPAC Nameethyl 2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoate
SMILESCCOC(=O)C(C)NS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I
InChIInChI=1S/C9H10F8INO5S/c1-3-23-5(20)4(2)19-25(21,22)9(16,17)8(14,15)24-7(12,13)6(10,11)18/h4,19H,3H2,1-2H3
InChIKeyQLRBMPJMLFWCPF-UHFFFAOYSA-N
XLogP2.68
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.14
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoate?
The IUPAC name of ethyl 2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoate (CID 23236630) is ethyl 2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoate.
What is the SMILES notation for ethyl 2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoate?
The canonical SMILES for ethyl 2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoate is CCOC(=O)C(C)NS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I.
What is the InChIKey of ethyl 2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoate?
The InChIKey is QLRBMPJMLFWCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F8INO5S/c1-3-23-5(20)4(2)19-25(21,22)9(16,17)8(14,15)24-7(12,13)6(10,11)18/h4,19H,3H2,1-2H3.
What are the key properties of ethyl 2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoate?
ethyl 2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoate has a molecular weight of 523.14 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoate is sourced from PubChem (CID 23236630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).