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

C9H12F7NO4S — CID 87160079

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

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

ethyl 2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetate (PubChem CID 87160079) has the molecular formula C9H12F7NO4S and a molecular weight of 363.25 g/mol. Its IUPAC name is ethyl 2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetate
PubChem CID87160079
Molecular FormulaC9H12F7NO4S
Molecular Weight363.25 g/mol
Exact Mass363.04
IUPAC Nameethyl 2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F7NO4S/c1-2-21-6(18)5-17-22(19,20)4-3-7(10,8(11,12)13)9(14,15)16/h17H,2-5H2,1H3
InChIKeyXKNJBPCCRXMRGT-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

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Related Compounds

CID 23236627
CID 23236627
CID 23568284
CID 23568284
CID 58901249
CID 58901249
CID 59940515
CID 59940515
CID 59940537
CID 59940537
CID 59940551
CID 59940551
CID 59940562
CID 59940562
CID 85964235
CID 85964235
CID 85964241
CID 85964241
CID 88169707
CID 88169707
CID 89229290
CID 89229290
CID 129294900
CID 129294900

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetate?
The IUPAC name of ethyl 2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetate (CID 87160079) is ethyl 2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetate?
The canonical SMILES for ethyl 2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetate is CCOC(=O)CNS(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetate?
The InChIKey is XKNJBPCCRXMRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F7NO4S/c1-2-21-6(18)5-17-22(19,20)4-3-7(10,8(11,12)13)9(14,15)16/h17H,2-5H2,1H3.
What are the key properties of ethyl 2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetate?
ethyl 2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]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 ethyl 2-[[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylamino]acetate is sourced from PubChem (CID 87160079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).