4-chloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one

C17H13ClO3S — CID 18969719

IUPAC4-chloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)C2Cl)cc1
InChIInChI=1S/C17H13ClO3S/c1-22(20,21)13-9-7-12(8-10-13)14-15(17(19)16(14)18)11-5-3-2-4-6-11/h2-10,16H,1H3
InChIKeyAFWGWVIHUIRADF-UHFFFAOYSA-N
MW332.81 g/mol
LogP3.19
Rot. Bonds3

About 4-chloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one

4-chloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one (PubChem CID 18969719) has the molecular formula C17H13ClO3S and a molecular weight of 332.81 g/mol. Its IUPAC name is 4-chloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4-chloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one
PubChem CID18969719
Molecular FormulaC17H13ClO3S
Molecular Weight332.81 g/mol
Exact Mass332.03
IUPAC Name4-chloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)C2Cl)cc1
InChIInChI=1S/C17H13ClO3S/c1-22(20,21)13-9-7-12(8-10-13)14-15(17(19)16(14)18)11-5-3-2-4-6-11/h2-10,16H,1H3
InChIKeyAFWGWVIHUIRADF-UHFFFAOYSA-N
XLogP3.19
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one?
The IUPAC name of 4-chloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one (CID 18969719) is 4-chloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one.
What is the SMILES notation for 4-chloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one?
The canonical SMILES for 4-chloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one is CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)C2Cl)cc1.
What is the InChIKey of 4-chloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one?
The InChIKey is AFWGWVIHUIRADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO3S/c1-22(20,21)13-9-7-12(8-10-13)14-15(17(19)16(14)18)11-5-3-2-4-6-11/h2-10,16H,1H3.
What are the key properties of 4-chloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one?
4-chloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one has a molecular weight of 332.81 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4-methylsulfonylphenyl)-2-phenylcyclobut-2-en-1-one is sourced from PubChem (CID 18969719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).