2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]ethyl acetate

C9H12F7NO4S — CID 143625330

IUPAC2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]ethyl acetate
SMILESCC(=O)OCCNS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F7NO4S/c1-6(18)21-4-3-17-22(19,20)5-2-7(10,8(11,12)13)9(14,15)16/h17H,2-5H2,1H3
InChIKeySGGACQLCGSHMJS-UHFFFAOYSA-N
MW363.25 g/mol
LogP1.69
Rot. Bonds7

About 2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]ethyl acetate

2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]ethyl acetate (PubChem CID 143625330) has the molecular formula C9H12F7NO4S and a molecular weight of 363.25 g/mol. Its IUPAC name is 2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]ethyl acetate.

Molecular Properties

Compound Name2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]ethyl acetate
PubChem CID143625330
Molecular FormulaC9H12F7NO4S
Molecular Weight363.25 g/mol
Exact Mass363.04
IUPAC Name2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]ethyl acetate
SMILESCC(=O)OCCNS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F7NO4S/c1-6(18)21-4-3-17-22(19,20)5-2-7(10,8(11,12)13)9(14,15)16/h17H,2-5H2,1H3
InChIKeySGGACQLCGSHMJS-UHFFFAOYSA-N
XLogP1.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)acetate
CID 23236627
2-(1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonylamino)ethyl 2-methylbutanoate
CID 23568284
2-(1,1,2,2-Tetrafluoroethylsulfonylamino)ethyl 2-methylbutanoate
CID 59940515
2-(1,1,2,2,3,3,4,4,5,5,5-Undecafluoropentylsulfonylamino)ethyl 2-methylbutanoate
CID 59940536
2-(1,1,2,2,3,3,3-Heptafluoropropylsulfonylamino)ethyl 2-methylbutanoate
CID 59940537
2-(1,1,2,2,3,3,4,4,5,5-Decafluoropentylsulfonylamino)ethyl 2,2-dimethylbutanoate
CID 59940541
2-(1,1,2,2,2-Pentafluoroethylsulfonylamino)ethyl 2-methylbutanoate
CID 59940551
2-(1,1,2,2,3,3-Hexafluoropropylsulfonylamino)ethyl 2-methylbutanoate
CID 59940562
2-(1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluorohexylsulfonylamino)ethyl 2-methylbutanoate
CID 59940565
Ethyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)acetate
CID 85964235
Ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonylamino)acetate
CID 85964241
Ethyl 2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetate
CID 87160079

Frequently Asked Questions

What is the IUPAC name of 2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]ethyl acetate?
The IUPAC name of 2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]ethyl acetate (CID 143625330) is 2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]ethyl acetate.
What is the SMILES notation for 2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]ethyl acetate?
The canonical SMILES for 2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]ethyl acetate is CC(=O)OCCNS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]ethyl acetate?
The InChIKey is SGGACQLCGSHMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F7NO4S/c1-6(18)21-4-3-17-22(19,20)5-2-7(10,8(11,12)13)9(14,15)16/h17H,2-5H2,1H3.
What are the key properties of 2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]ethyl acetate?
2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]ethyl acetate has a molecular weight of 363.25 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]ethyl acetate is sourced from PubChem (CID 143625330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).