1-(4-methoxyphenyl)-2-methylsulfonylethanone

C10H12O4S — CID 1483466

IUPAC1-(4-methoxyphenyl)-2-methylsulfonylethanone
SMILESCOc1ccc(C(=O)CS(C)(=O)=O)cc1
InChIInChI=1S/C10H12O4S/c1-14-9-5-3-8(4-6-9)10(11)7-15(2,12)13/h3-6H,7H2,1-2H3
InChIKeyHEFOQUIGHAKWJS-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.92
Rot. Bonds4

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

1-(4-methoxyphenyl)-2-methylsulfonylethanone (PubChem CID 1483466) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-methylsulfonylethanone
PubChem CID1483466
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name1-(4-methoxyphenyl)-2-methylsulfonylethanone
SMILESCOc1ccc(C(=O)CS(C)(=O)=O)cc1
InChIInChI=1S/C10H12O4S/c1-14-9-5-3-8(4-6-9)10(11)7-15(2,12)13/h3-6H,7H2,1-2H3
InChIKeyHEFOQUIGHAKWJS-UHFFFAOYSA-N
XLogP0.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-methylsulfonylethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-methylsulfonylethanone (CID 1483466) is 1-(4-methoxyphenyl)-2-methylsulfonylethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-methylsulfonylethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-methylsulfonylethanone is COc1ccc(C(=O)CS(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-methylsulfonylethanone?
The InChIKey is HEFOQUIGHAKWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-14-9-5-3-8(4-6-9)10(11)7-15(2,12)13/h3-6H,7H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-2-methylsulfonylethanone?
1-(4-methoxyphenyl)-2-methylsulfonylethanone has a molecular weight of 228.27 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-methylsulfonylethanone is sourced from PubChem (CID 1483466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).