(3E)-3-[(3-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one

C18H15ClO4S — CID 15383981

IUPAC(3E)-3-[(3-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
SMILESCS(=O)(=O)c1ccc(/C(=C2/CCOC2=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H15ClO4S/c1-24(21,22)15-7-5-12(6-8-15)17(16-9-10-23-18(16)20)13-3-2-4-14(19)11-13/h2-8,11H,9-10H2,1H3/b17-16+
InChIKeySWQSXNPJMCRJFV-WUKNDPDISA-N
MW362.83 g/mol
LogP3.49
Rot. Bonds3

About (3E)-3-[(3-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one

(3E)-3-[(3-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one (PubChem CID 15383981) has the molecular formula C18H15ClO4S and a molecular weight of 362.83 g/mol. Its IUPAC name is (3E)-3-[(3-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-[(3-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
PubChem CID15383981
Molecular FormulaC18H15ClO4S
Molecular Weight362.83 g/mol
Exact Mass362.04
IUPAC Name(3E)-3-[(3-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
SMILESCS(=O)(=O)c1ccc(/C(=C2/CCOC2=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H15ClO4S/c1-24(21,22)15-7-5-12(6-8-15)17(16-9-10-23-18(16)20)13-3-2-4-14(19)11-13/h2-8,11H,9-10H2,1H3/b17-16+
InChIKeySWQSXNPJMCRJFV-WUKNDPDISA-N
XLogP3.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.83
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E)-3-[(3-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-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

Related Compounds

3-[(3-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]furan
CID 69168077
1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione
CID 18463772
4-[(4-fluoro-3-methylphenyl)-(2-oxooxolan-3-ylidene)methyl]benzenesulfonamide
CID 70196084
3-chlorobenzoyl chloride;4-methylsulfonylbenzoyl chloride
CID 160723063
3-[cyclohexyl-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
CID 70195456
(3E)-3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]pyrrolidin-2-one
CID 70275793
3-[(3,4-dichlorophenyl)-(4-methylsulfonylphenyl)methylidene]-1-methylpyrrolidin-2-one
CID 57221662
(3E)-3-[1-[3-[(1E)-1-(2-oxooxolan-3-ylidene)ethyl]phenyl]ethylidene]oxolan-2-one
CID 6038810
(3Z)-3-[1-[3-[(1E)-1-(2-oxooxolan-3-ylidene)ethyl]phenyl]ethylidene]oxolan-2-one
CID 6380723
1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)benzene
CID 23451389
2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methanone
CID 43338476
5-(3-chlorophenyl)-2,2-dimethyl-4-(4-methylsulfonylphenyl)furan-3-one
CID 142769918

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one?
The IUPAC name of (3E)-3-[(3-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one (CID 15383981) is (3E)-3-[(3-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one.
What is the SMILES notation for (3E)-3-[(3-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one?
The canonical SMILES for (3E)-3-[(3-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one is CS(=O)(=O)c1ccc(/C(=C2/CCOC2=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of (3E)-3-[(3-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one?
The InChIKey is SWQSXNPJMCRJFV-WUKNDPDISA-N. The full InChI is InChI=1S/C18H15ClO4S/c1-24(21,22)15-7-5-12(6-8-15)17(16-9-10-23-18(16)20)13-3-2-4-14(19)11-13/h2-8,11H,9-10H2,1H3/b17-16+.
What are the key properties of (3E)-3-[(3-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one?
(3E)-3-[(3-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one has a molecular weight of 362.83 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one is sourced from PubChem (CID 15383981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).