2-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)ethanone

C16H16O4S — CID 578542

IUPAC2-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)ethanone
SMILESCOc1ccc(CC(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C16H16O4S/c1-20-14-7-3-12(4-8-14)11-16(17)13-5-9-15(10-6-13)21(2,18)19/h3-10H,11H2,1-2H3
InChIKeyTTYCODKHNAOVFU-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.52
Rot. Bonds5

About 2-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)ethanone

2-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)ethanone (PubChem CID 578542) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)ethanone
PubChem CID578542
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name2-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)ethanone
SMILESCOc1ccc(CC(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C16H16O4S/c1-20-14-7-3-12(4-8-14)11-16(17)13-5-9-15(10-6-13)21(2,18)19/h3-10H,11H2,1-2H3
InChIKeyTTYCODKHNAOVFU-UHFFFAOYSA-N
XLogP2.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)ethanone (CID 578542) is 2-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)ethanone is COc1ccc(CC(=O)c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)ethanone?
The InChIKey is TTYCODKHNAOVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-20-14-7-3-12(4-8-14)11-16(17)13-5-9-15(10-6-13)21(2,18)19/h3-10H,11H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)ethanone?
2-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)ethanone has a molecular weight of 304.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 578542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).