methyl 2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoate

C8H14F3NO5S — CID 103946941

IUPACmethyl 2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoate
SMILESCOC(=O)C(O)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H14F3NO5S/c1-17-7(14)6(13)5-12-18(15,16)4-2-3-8(9,10)11/h6,12-13H,2-5H2,1H3
InChIKeyRIJAFKNXGJWMOC-UHFFFAOYSA-N
MW293.26 g/mol
LogP-0.22
Rot. Bonds7

About methyl 2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoate

methyl 2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoate (PubChem CID 103946941) has the molecular formula C8H14F3NO5S and a molecular weight of 293.26 g/mol. Its IUPAC name is methyl 2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoate
PubChem CID103946941
Molecular FormulaC8H14F3NO5S
Molecular Weight293.26 g/mol
Exact Mass293.05
IUPAC Namemethyl 2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoate
SMILESCOC(=O)C(O)CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H14F3NO5S/c1-17-7(14)6(13)5-12-18(15,16)4-2-3-8(9,10)11/h6,12-13H,2-5H2,1H3
InChIKeyRIJAFKNXGJWMOC-UHFFFAOYSA-N
XLogP-0.22
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2,2,2-Trifluoroacetyl) 4-(butylsulfamoyl)-2-hydroxybutanoate
CID 142662810
3-(Difluoromethylsulfonylamino)-2-hydroxypropanoic acid
CID 66165665
2-Hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
CID 83068332
Methyl 2-hydroxy-3-(trifluoromethylsulfonylamino)propanoate
CID 103491288
Methyl 2-hydroxy-3-(2,2,2-trifluoroethylsulfamoylamino)propanoate
CID 103491388
Ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]propanoate
CID 103833976
Methyl 2-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]acetate
CID 103834044
Methyl 2-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]acetate
CID 103836842
Methyl 4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]butanoate
CID 103836881
Methyl 3-(difluoromethylsulfonylamino)-2-hydroxypropanoate
CID 103946896
(2S)-2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
CID 104935975
Methyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]propanoate
CID 105649280

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoate?
The IUPAC name of methyl 2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoate (CID 103946941) is methyl 2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoate.
What is the SMILES notation for methyl 2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoate?
The canonical SMILES for methyl 2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoate is COC(=O)C(O)CNS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of methyl 2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoate?
The InChIKey is RIJAFKNXGJWMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO5S/c1-17-7(14)6(13)5-12-18(15,16)4-2-3-8(9,10)11/h6,12-13H,2-5H2,1H3.
What are the key properties of methyl 2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoate?
methyl 2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoate has a molecular weight of 293.26 g/mol, XLogP of -0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)propanoate is sourced from PubChem (CID 103946941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).