2-[(2,2,2-trifluoroacetyl)sulfamoyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

C8H5F10NO5S — CID 90380823

IUPAC2-[(2,2,2-trifluoroacetyl)sulfamoyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(NS(=O)(=O)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H5F10NO5S/c9-5(10,7(14,15)8(16,17)18)4(21)24-1-2-25(22,23)19-3(20)6(11,12)13/h1-2H2,(H,19,20)
InChIKeyYINMRTQJRZQSLF-UHFFFAOYSA-N
MW417.18 g/mol
LogP1.37
Rot. Bonds6

About 2-[(2,2,2-trifluoroacetyl)sulfamoyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

2-[(2,2,2-trifluoroacetyl)sulfamoyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 90380823) has the molecular formula C8H5F10NO5S and a molecular weight of 417.18 g/mol. Its IUPAC name is 2-[(2,2,2-trifluoroacetyl)sulfamoyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name2-[(2,2,2-trifluoroacetyl)sulfamoyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID90380823
Molecular FormulaC8H5F10NO5S
Molecular Weight417.18 g/mol
Exact Mass416.97
IUPAC Name2-[(2,2,2-trifluoroacetyl)sulfamoyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(NS(=O)(=O)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H5F10NO5S/c9-5(10,7(14,15)8(16,17)18)4(21)24-1-2-25(22,23)19-3(20)6(11,12)13/h1-2H2,(H,19,20)
InChIKeyYINMRTQJRZQSLF-UHFFFAOYSA-N
XLogP1.37
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.18
LogP ≤ 51.37
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 2-[(2,2,2-trifluoroacetyl)sulfamoyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 2-[(2,2,2-trifluoroacetyl)sulfamoyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 90380823) is 2-[(2,2,2-trifluoroacetyl)sulfamoyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 2-[(2,2,2-trifluoroacetyl)sulfamoyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 2-[(2,2,2-trifluoroacetyl)sulfamoyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(NS(=O)(=O)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[(2,2,2-trifluoroacetyl)sulfamoyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is YINMRTQJRZQSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F10NO5S/c9-5(10,7(14,15)8(16,17)18)4(21)24-1-2-25(22,23)19-3(20)6(11,12)13/h1-2H2,(H,19,20).
What are the key properties of 2-[(2,2,2-trifluoroacetyl)sulfamoyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
2-[(2,2,2-trifluoroacetyl)sulfamoyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 417.18 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,2-trifluoroacetyl)sulfamoyl]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 90380823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).