2-methyl-2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid

C8H8F8INO5S — CID 23245248

IUPAC2-methyl-2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid
SMILESCC(C)(NS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I)C(=O)O
InChIInChI=1S/C8H8F8INO5S/c1-4(2,3(19)20)18-24(21,22)8(15,16)7(13,14)23-6(11,12)5(9,10)17/h18H,1-2H3,(H,19,20)
InChIKeyLEOLLIHMGLTQEH-UHFFFAOYSA-N
MW509.11 g/mol
LogP2.59
Rot. Bonds8

About 2-methyl-2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid

2-methyl-2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid (PubChem CID 23245248) has the molecular formula C8H8F8INO5S and a molecular weight of 509.11 g/mol. Its IUPAC name is 2-methyl-2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid
PubChem CID23245248
Molecular FormulaC8H8F8INO5S
Molecular Weight509.11 g/mol
Exact Mass508.90
IUPAC Name2-methyl-2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid
SMILESCC(C)(NS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I)C(=O)O
InChIInChI=1S/C8H8F8INO5S/c1-4(2,3(19)20)18-24(21,22)8(15,16)7(13,14)23-6(11,12)5(9,10)17/h18H,1-2H3,(H,19,20)
InChIKeyLEOLLIHMGLTQEH-UHFFFAOYSA-N
XLogP2.59
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.11
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-methyl-2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid?
The IUPAC name of 2-methyl-2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid (CID 23245248) is 2-methyl-2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid is CC(C)(NS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)I)C(=O)O.
What is the InChIKey of 2-methyl-2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid?
The InChIKey is LEOLLIHMGLTQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F8INO5S/c1-4(2,3(19)20)18-24(21,22)8(15,16)7(13,14)23-6(11,12)5(9,10)17/h18H,1-2H3,(H,19,20).
What are the key properties of 2-methyl-2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid?
2-methyl-2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid has a molecular weight of 509.11 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 23245248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).