Ethyl 3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate

C11H12F3NO4S — CID 3487369

IUPACethyl 3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate
SMILESCCOC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H12F3NO4S/c1-2-19-9(16)5-6-15-20(17,18)8-4-3-7(12)10(13)11(8)14/h3-4,15H,2,5-6H2,1H3
InChIKeyYHTOZYIDCVRMOX-UHFFFAOYSA-N
MW311.28 g/mol
LogP1.34
Rot. Bonds6

About Ethyl 3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate

Ethyl 3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate (PubChem CID 3487369) has the molecular formula C11H12F3NO4S and a molecular weight of 311.28 g/mol. Its IUPAC name is ethyl 3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound NameEthyl 3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate
PubChem CID3487369
Molecular FormulaC11H12F3NO4S
Molecular Weight311.28 g/mol
Exact Mass311.04
IUPAC Nameethyl 3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate
SMILESCCOC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H12F3NO4S/c1-2-19-9(16)5-6-15-20(17,18)8-4-3-7(12)10(13)11(8)14/h3-4,15H,2,5-6H2,1H3
InChIKeyYHTOZYIDCVRMOX-UHFFFAOYSA-N
XLogP1.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Ethyl 3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate?
The IUPAC name of Ethyl 3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate (CID 3487369) is ethyl 3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for Ethyl 3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for Ethyl 3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate is CCOC(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of Ethyl 3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate?
The InChIKey is YHTOZYIDCVRMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4S/c1-2-19-9(16)5-6-15-20(17,18)8-4-3-7(12)10(13)11(8)14/h3-4,15H,2,5-6H2,1H3.
What are the key properties of Ethyl 3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate?
Ethyl 3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate has a molecular weight of 311.28 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3-[(2,3,4-trifluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 3487369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).