methyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate

C8H14F3NO4S — CID 83059111

IUPACmethyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate
SMILESCOC(=O)CCNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-16-7(13)3-5-12-17(14,15)6-2-4-8(9,10)11/h12H,2-6H2,1H3
InChIKeyKRQRMVWJHNBKCW-UHFFFAOYSA-N
MW277.26 g/mol
LogP0.81
Rot. Bonds7

About methyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate

methyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate (PubChem CID 83059111) has the molecular formula C8H14F3NO4S and a molecular weight of 277.26 g/mol. Its IUPAC name is methyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate
PubChem CID83059111
Molecular FormulaC8H14F3NO4S
Molecular Weight277.26 g/mol
Exact Mass277.06
IUPAC Namemethyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate
SMILESCOC(=O)CCNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-16-7(13)3-5-12-17(14,15)6-2-4-8(9,10)11/h12H,2-6H2,1H3
InChIKeyKRQRMVWJHNBKCW-UHFFFAOYSA-N
XLogP0.81
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

Analyze methyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate?
The IUPAC name of methyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate (CID 83059111) is methyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate.
What is the SMILES notation for methyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate?
The canonical SMILES for methyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate is COC(=O)CCNS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of methyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate?
The InChIKey is KRQRMVWJHNBKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO4S/c1-16-7(13)3-5-12-17(14,15)6-2-4-8(9,10)11/h12H,2-6H2,1H3.
What are the key properties of methyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate?
methyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate has a molecular weight of 277.26 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate is sourced from PubChem (CID 83059111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).