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

C16H16O3S — CID 22350061

IUPAC1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone
SMILESCc1ccc(C(=O)Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C16H16O3S/c1-12-3-7-14(8-4-12)16(17)11-13-5-9-15(10-6-13)20(2,18)19/h3-10H,11H2,1-2H3
InChIKeyQZGHQGGNEITEIM-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.82
Rot. Bonds4

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

1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone (PubChem CID 22350061) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone
PubChem CID22350061
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone
SMILESCc1ccc(C(=O)Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C16H16O3S/c1-12-3-7-14(8-4-12)16(17)11-13-5-9-15(10-6-13)20(2,18)19/h3-10H,11H2,1-2H3
InChIKeyQZGHQGGNEITEIM-UHFFFAOYSA-N
XLogP2.82
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 11438271
2-(3,4-difluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 115736597
(2R)-2-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]sulfonylamino]propanoic acid
CID 67589218
1-[4-(aminomethyl)phenyl]-2-(4-methylphenyl)ethanone;hydrochloride
CID 118703223
2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
CID 61077720
2-(3-bromo-4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 115736596
[1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethenyl] 2-(4-methylsulfonylphenyl)acetate
CID 134864134
1-(4-methylphenyl)-2-pyridin-4-ylethanone
CID 11367827
ethyl 4-[2-(4-methylphenyl)acetyl]benzoate
CID 15182973
2-amino-1-(4-methylsulfonylphenyl)ethanone
CID 2763582
dichloromethane;1-methyl-4-methylsulfonylbenzene
CID 175095378
3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
CID 116917988

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone (CID 22350061) is 1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone is Cc1ccc(C(=O)Cc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone?
The InChIKey is QZGHQGGNEITEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-12-3-7-14(8-4-12)16(17)11-13-5-9-15(10-6-13)20(2,18)19/h3-10H,11H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone?
1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone has a molecular weight of 288.37 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 22350061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).