methyl 3-(trifluoromethylsulfonylamino)propanoate

C5H8F3NO4S — CID 61294834

IUPACmethyl 3-(trifluoromethylsulfonylamino)propanoate
SMILESCOC(=O)CCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO4S/c1-13-4(10)2-3-9-14(11,12)5(6,7)8/h9H,2-3H2,1H3
InChIKeyGNQQBNXWURMVMC-UHFFFAOYSA-N
MW235.18 g/mol
LogP-0.01
Rot. Bonds4

About methyl 3-(trifluoromethylsulfonylamino)propanoate

methyl 3-(trifluoromethylsulfonylamino)propanoate (PubChem CID 61294834) has the molecular formula C5H8F3NO4S and a molecular weight of 235.18 g/mol. Its IUPAC name is methyl 3-(trifluoromethylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(trifluoromethylsulfonylamino)propanoate
PubChem CID61294834
Molecular FormulaC5H8F3NO4S
Molecular Weight235.18 g/mol
Exact Mass235.01
IUPAC Namemethyl 3-(trifluoromethylsulfonylamino)propanoate
SMILESCOC(=O)CCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO4S/c1-13-4(10)2-3-9-14(11,12)5(6,7)8/h9H,2-3H2,1H3
InChIKeyGNQQBNXWURMVMC-UHFFFAOYSA-N
XLogP-0.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.18
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(trifluoromethylsulfonylamino)propanoate?
The IUPAC name of methyl 3-(trifluoromethylsulfonylamino)propanoate (CID 61294834) is methyl 3-(trifluoromethylsulfonylamino)propanoate.
What is the SMILES notation for methyl 3-(trifluoromethylsulfonylamino)propanoate?
The canonical SMILES for methyl 3-(trifluoromethylsulfonylamino)propanoate is COC(=O)CCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 3-(trifluoromethylsulfonylamino)propanoate?
The InChIKey is GNQQBNXWURMVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO4S/c1-13-4(10)2-3-9-14(11,12)5(6,7)8/h9H,2-3H2,1H3.
What are the key properties of methyl 3-(trifluoromethylsulfonylamino)propanoate?
methyl 3-(trifluoromethylsulfonylamino)propanoate has a molecular weight of 235.18 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(trifluoromethylsulfonylamino)propanoate is sourced from PubChem (CID 61294834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).