ethyl 3-[4-(trifluoromethylsulfonylamino)phenyl]propanoate

C12H14F3NO4S — CID 22067198

IUPACethyl 3-[4-(trifluoromethylsulfonylamino)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO4S/c1-2-20-11(17)8-5-9-3-6-10(7-4-9)16-21(18,19)12(13,14)15/h3-4,6-7,16H,2,5,8H2,1H3
InChIKeyJISXROHBSOTJKU-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.44
Rot. Bonds6

About ethyl 3-[4-(trifluoromethylsulfonylamino)phenyl]propanoate

ethyl 3-[4-(trifluoromethylsulfonylamino)phenyl]propanoate (PubChem CID 22067198) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is ethyl 3-[4-(trifluoromethylsulfonylamino)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(trifluoromethylsulfonylamino)phenyl]propanoate
PubChem CID22067198
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Nameethyl 3-[4-(trifluoromethylsulfonylamino)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO4S/c1-2-20-11(17)8-5-9-3-6-10(7-4-9)16-21(18,19)12(13,14)15/h3-4,6-7,16H,2,5,8H2,1H3
InChIKeyJISXROHBSOTJKU-UHFFFAOYSA-N
XLogP2.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(trifluoromethylsulfonylamino)phenyl]propanoate?
The IUPAC name of ethyl 3-[4-(trifluoromethylsulfonylamino)phenyl]propanoate (CID 22067198) is ethyl 3-[4-(trifluoromethylsulfonylamino)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-(trifluoromethylsulfonylamino)phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-(trifluoromethylsulfonylamino)phenyl]propanoate is CCOC(=O)CCc1ccc(NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of ethyl 3-[4-(trifluoromethylsulfonylamino)phenyl]propanoate?
The InChIKey is JISXROHBSOTJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-2-20-11(17)8-5-9-3-6-10(7-4-9)16-21(18,19)12(13,14)15/h3-4,6-7,16H,2,5,8H2,1H3.
What are the key properties of ethyl 3-[4-(trifluoromethylsulfonylamino)phenyl]propanoate?
ethyl 3-[4-(trifluoromethylsulfonylamino)phenyl]propanoate has a molecular weight of 325.31 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(trifluoromethylsulfonylamino)phenyl]propanoate is sourced from PubChem (CID 22067198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).