(E)-4-oxo-4-[2-(trifluoromethylsulfanyl)anilino]but-2-enoate

C11H7F3NO3S- — CID 6079917

IUPAC(E)-4-oxo-4-[2-(trifluoromethylsulfanyl)anilino]but-2-enoate
SMILESO=C([O-])/C=C/C(=O)Nc1ccccc1SC(F)(F)F
InChIInChI=1S/C11H8F3NO3S/c12-11(13,14)19-8-4-2-1-3-7(8)15-9(16)5-6-10(17)18/h1-6H,(H,15,16)(H,17,18)/p-1/b6-5+
InChIKeyPIDUNTNZZJUVNJ-AATRIKPKSA-M
MW290.24 g/mol
LogP1.54
Rot. Bonds4

About (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)anilino]but-2-enoate

(E)-4-oxo-4-[2-(trifluoromethylsulfanyl)anilino]but-2-enoate (PubChem CID 6079917) has the molecular formula C11H7F3NO3S- and a molecular weight of 290.24 g/mol. Its IUPAC name is (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)anilino]but-2-enoate.

Molecular Properties

Compound Name(E)-4-oxo-4-[2-(trifluoromethylsulfanyl)anilino]but-2-enoate
PubChem CID6079917
Molecular FormulaC11H7F3NO3S-
Molecular Weight290.24 g/mol
Exact Mass290.01
IUPAC Name(E)-4-oxo-4-[2-(trifluoromethylsulfanyl)anilino]but-2-enoate
SMILESO=C([O-])/C=C/C(=O)Nc1ccccc1SC(F)(F)F
InChIInChI=1S/C11H8F3NO3S/c12-11(13,14)19-8-4-2-1-3-7(8)15-9(16)5-6-10(17)18/h1-6H,(H,15,16)(H,17,18)/p-1/b6-5+
InChIKeyPIDUNTNZZJUVNJ-AATRIKPKSA-M
XLogP1.54
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)anilino]but-2-enoate 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 (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)anilino]but-2-enoate?
The IUPAC name of (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)anilino]but-2-enoate (CID 6079917) is (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)anilino]but-2-enoate.
What is the SMILES notation for (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)anilino]but-2-enoate?
The canonical SMILES for (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)anilino]but-2-enoate is O=C([O-])/C=C/C(=O)Nc1ccccc1SC(F)(F)F.
What is the InChIKey of (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)anilino]but-2-enoate?
The InChIKey is PIDUNTNZZJUVNJ-AATRIKPKSA-M. The full InChI is InChI=1S/C11H8F3NO3S/c12-11(13,14)19-8-4-2-1-3-7(8)15-9(16)5-6-10(17)18/h1-6H,(H,15,16)(H,17,18)/p-1/b6-5+.
What are the key properties of (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)anilino]but-2-enoate?
(E)-4-oxo-4-[2-(trifluoromethylsulfanyl)anilino]but-2-enoate has a molecular weight of 290.24 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[2-(trifluoromethylsulfanyl)anilino]but-2-enoate is sourced from PubChem (CID 6079917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).