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

C18H15ClO4S — CID 54147710

IUPAC3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
SMILESCS(=O)(=O)c1ccc(C(=C2CCOC2=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H15ClO4S/c1-24(21,22)15-8-4-13(5-9-15)17(16-10-11-23-18(16)20)12-2-6-14(19)7-3-12/h2-9H,10-11H2,1H3
InChIKeyOFOFOZKUGISWRT-UHFFFAOYSA-N
MW362.83 g/mol
LogP3.49
Rot. Bonds3

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

3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one (PubChem CID 54147710) has the molecular formula C18H15ClO4S and a molecular weight of 362.83 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
PubChem CID54147710
Molecular FormulaC18H15ClO4S
Molecular Weight362.83 g/mol
Exact Mass362.04
IUPAC Name3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
SMILESCS(=O)(=O)c1ccc(C(=C2CCOC2=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H15ClO4S/c1-24(21,22)15-8-4-13(5-9-15)17(16-10-11-23-18(16)20)12-2-6-14(19)7-3-12/h2-9H,10-11H2,1H3
InChIKeyOFOFOZKUGISWRT-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one?
The IUPAC name of 3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one (CID 54147710) is 3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one is CS(=O)(=O)c1ccc(C(=C2CCOC2=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one?
The InChIKey is OFOFOZKUGISWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO4S/c1-24(21,22)15-8-4-13(5-9-15)17(16-10-11-23-18(16)20)12-2-6-14(19)7-3-12/h2-9H,10-11H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one?
3-[(4-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 3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one is sourced from PubChem (CID 54147710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).