1-(4-methylphenyl)-2-methylsulfonylethanone

C10H12O3S — CID 957800

IUPAC1-(4-methylphenyl)-2-methylsulfonylethanone
SMILESCc1ccc(C(=O)CS(C)(=O)=O)cc1
InChIInChI=1S/C10H12O3S/c1-8-3-5-9(6-4-8)10(11)7-14(2,12)13/h3-6H,7H2,1-2H3
InChIKeyYEQSKFZIZAQXOG-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.22
Rot. Bonds3

About 1-(4-methylphenyl)-2-methylsulfonylethanone

1-(4-methylphenyl)-2-methylsulfonylethanone (PubChem CID 957800) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-methylsulfonylethanone
PubChem CID957800
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name1-(4-methylphenyl)-2-methylsulfonylethanone
SMILESCc1ccc(C(=O)CS(C)(=O)=O)cc1
InChIInChI=1S/C10H12O3S/c1-8-3-5-9(6-4-8)10(11)7-14(2,12)13/h3-6H,7H2,1-2H3
InChIKeyYEQSKFZIZAQXOG-UHFFFAOYSA-N
XLogP1.22
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-methylphenyl)-2-methylsulfonylethanone 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 1-(4-methylphenyl)-2-methylsulfonylethanone?
The IUPAC name of 1-(4-methylphenyl)-2-methylsulfonylethanone (CID 957800) is 1-(4-methylphenyl)-2-methylsulfonylethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-methylsulfonylethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-methylsulfonylethanone is Cc1ccc(C(=O)CS(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-methylsulfonylethanone?
The InChIKey is YEQSKFZIZAQXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-8-3-5-9(6-4-8)10(11)7-14(2,12)13/h3-6H,7H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-2-methylsulfonylethanone?
1-(4-methylphenyl)-2-methylsulfonylethanone has a molecular weight of 212.27 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-methylsulfonylethanone is sourced from PubChem (CID 957800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).