1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione

C15H11ClO4S — CID 18463772

IUPAC1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione
SMILESCS(=O)(=O)c1ccc(C(=O)C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C15H11ClO4S/c1-21(19,20)13-7-5-10(6-8-13)14(17)15(18)11-3-2-4-12(16)9-11/h2-9H,1H3
InChIKeyJJQNUMDEENHQSZ-UHFFFAOYSA-N
MW322.77 g/mol
LogP2.81
Rot. Bonds4

About 1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione

1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione (PubChem CID 18463772) has the molecular formula C15H11ClO4S and a molecular weight of 322.77 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione
PubChem CID18463772
Molecular FormulaC15H11ClO4S
Molecular Weight322.77 g/mol
Exact Mass322.01
IUPAC Name1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione
SMILESCS(=O)(=O)c1ccc(C(=O)C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C15H11ClO4S/c1-21(19,20)13-7-5-10(6-8-13)14(17)15(18)11-3-2-4-12(16)9-11/h2-9H,1H3
InChIKeyJJQNUMDEENHQSZ-UHFFFAOYSA-N
XLogP2.81
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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(3-methylphenyl)-(4-methylsulfonylphenyl)methanone
CID 21262973
2-(3-chlorophenyl)-1-(3-methylsulfonylphenyl)ethanone
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2-chloro-1-(3-chlorophenyl)prop-2-en-1-one
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CID 115040558

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione?
The IUPAC name of 1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione (CID 18463772) is 1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione?
The canonical SMILES for 1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione is CS(=O)(=O)c1ccc(C(=O)C(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione?
The InChIKey is JJQNUMDEENHQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO4S/c1-21(19,20)13-7-5-10(6-8-13)14(17)15(18)11-3-2-4-12(16)9-11/h2-9H,1H3.
What are the key properties of 1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione?
1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione has a molecular weight of 322.77 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)ethane-1,2-dione is sourced from PubChem (CID 18463772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).