(E)-3-(4-chlorophenyl)sulfonyl-4-ethoxybut-3-en-2-one

C12H13ClO4S — CID 2778435

IUPAC(E)-3-(4-chlorophenyl)sulfonyl-4-ethoxybut-3-en-2-one
SMILESCCO/C=C(\C(C)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO4S/c1-3-17-8-12(9(2)14)18(15,16)11-6-4-10(13)5-7-11/h4-8H,3H2,1-2H3/b12-8+
InChIKeyKKJFBPCKVYIRGR-XYOKQWHBSA-N
MW288.75 g/mol
LogP2.58
Rot. Bonds5

About (E)-3-(4-chlorophenyl)sulfonyl-4-ethoxybut-3-en-2-one

(E)-3-(4-chlorophenyl)sulfonyl-4-ethoxybut-3-en-2-one (PubChem CID 2778435) has the molecular formula C12H13ClO4S and a molecular weight of 288.75 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)sulfonyl-4-ethoxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)sulfonyl-4-ethoxybut-3-en-2-one
PubChem CID2778435
Molecular FormulaC12H13ClO4S
Molecular Weight288.75 g/mol
Exact Mass288.02
IUPAC Name(E)-3-(4-chlorophenyl)sulfonyl-4-ethoxybut-3-en-2-one
SMILESCCO/C=C(\C(C)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO4S/c1-3-17-8-12(9(2)14)18(15,16)11-6-4-10(13)5-7-11/h4-8H,3H2,1-2H3/b12-8+
InChIKeyKKJFBPCKVYIRGR-XYOKQWHBSA-N
XLogP2.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(4-chlorophenyl)sulfonyl-4-ethoxybut-3-en-2-one 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)-3-(4-chlorophenyl)sulfonyl-4-ethoxybut-3-en-2-one?
The IUPAC name of (E)-3-(4-chlorophenyl)sulfonyl-4-ethoxybut-3-en-2-one (CID 2778435) is (E)-3-(4-chlorophenyl)sulfonyl-4-ethoxybut-3-en-2-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)sulfonyl-4-ethoxybut-3-en-2-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)sulfonyl-4-ethoxybut-3-en-2-one is CCO/C=C(\C(C)=O)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)sulfonyl-4-ethoxybut-3-en-2-one?
The InChIKey is KKJFBPCKVYIRGR-XYOKQWHBSA-N. The full InChI is InChI=1S/C12H13ClO4S/c1-3-17-8-12(9(2)14)18(15,16)11-6-4-10(13)5-7-11/h4-8H,3H2,1-2H3/b12-8+.
What are the key properties of (E)-3-(4-chlorophenyl)sulfonyl-4-ethoxybut-3-en-2-one?
(E)-3-(4-chlorophenyl)sulfonyl-4-ethoxybut-3-en-2-one has a molecular weight of 288.75 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)sulfonyl-4-ethoxybut-3-en-2-one is sourced from PubChem (CID 2778435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).