methyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate

C8H14F3NO4S — CID 83059284

IUPACmethyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-6(7(13)16-2)12-17(14,15)5-3-4-8(9,10)11/h6,12H,3-5H2,1-2H3
InChIKeySWRFTVIKYAUVBN-UHFFFAOYSA-N
MW277.26 g/mol
LogP0.81
Rot. Bonds6

About methyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate

methyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate (PubChem CID 83059284) has the molecular formula C8H14F3NO4S and a molecular weight of 277.26 g/mol. Its IUPAC name is methyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate
PubChem CID83059284
Molecular FormulaC8H14F3NO4S
Molecular Weight277.26 g/mol
Exact Mass277.06
IUPAC Namemethyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-6(7(13)16-2)12-17(14,15)5-3-4-8(9,10)11/h6,12H,3-5H2,1-2H3
InChIKeySWRFTVIKYAUVBN-UHFFFAOYSA-N
XLogP0.81
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate?
The IUPAC name of methyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate (CID 83059284) is methyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate.
What is the SMILES notation for methyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate?
The canonical SMILES for methyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate is COC(=O)C(C)NS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of methyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate?
The InChIKey is SWRFTVIKYAUVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO4S/c1-6(7(13)16-2)12-17(14,15)5-3-4-8(9,10)11/h6,12H,3-5H2,1-2H3.
What are the key properties of methyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate?
methyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate has a molecular weight of 277.26 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate is sourced from PubChem (CID 83059284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).