1-(4-methoxy-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one

C13H18O4S — CID 115797703

IUPAC1-(4-methoxy-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one
SMILESCOc1cc(C)c(C(=O)C(C)S(C)(=O)=O)cc1C
InChIInChI=1S/C13H18O4S/c1-8-7-12(17-4)9(2)6-11(8)13(14)10(3)18(5,15)16/h6-7,10H,1-5H3
InChIKeyAQOAUKQOJPQMRG-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.93
Rot. Bonds4

About 1-(4-methoxy-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one

1-(4-methoxy-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one (PubChem CID 115797703) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-(4-methoxy-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(4-methoxy-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one
PubChem CID115797703
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name1-(4-methoxy-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one
SMILESCOc1cc(C)c(C(=O)C(C)S(C)(=O)=O)cc1C
InChIInChI=1S/C13H18O4S/c1-8-7-12(17-4)9(2)6-11(8)13(14)10(3)18(5,15)16/h6-7,10H,1-5H3
InChIKeyAQOAUKQOJPQMRG-UHFFFAOYSA-N
XLogP1.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(4-methoxy-2,5-dimethylphenyl)-4-methylsulfonylbutan-1-one
CID 116552006
1-(4-methoxy-2,5-dimethylphenyl)-3-methylbutane-1,2-dione
CID 82129213
4-methoxy-2,5-dimethyl-N-propan-2-ylbenzamide
CID 110761568
1-(4-methoxy-2,5-dimethylphenyl)-2-propylpentan-1-one
CID 115797809
2-methoxy-1-(4-methoxy-2,5-dimethylphenyl)-2-phenylethanone
CID 116751452
ethane;4-methoxy-2,5-dimethylbenzoic acid
CID 145075043
2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 12937025
2-(ethylamino)-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one
CID 112512495
1-(2,5-dibromo-4-methylphenyl)-2-methylsulfonylpropan-1-one
CID 104518231
3-amino-1-(4-methoxy-2,5-dimethylphenyl)-5,5-dimethylhexan-1-one
CID 116614674
4-methoxy-2,5-dimethylbenzoyl cyanide
CID 116918954
1-(4-methoxyphenyl)-2-methylsulfonylpropan-1-one
CID 62786269

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-(4-methoxy-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one (CID 115797703) is 1-(4-methoxy-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(4-methoxy-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(4-methoxy-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one is COc1cc(C)c(C(=O)C(C)S(C)(=O)=O)cc1C.
What is the InChIKey of 1-(4-methoxy-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one?
The InChIKey is AQOAUKQOJPQMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-8-7-12(17-4)9(2)6-11(8)13(14)10(3)18(5,15)16/h6-7,10H,1-5H3.
What are the key properties of 1-(4-methoxy-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one?
1-(4-methoxy-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one has a molecular weight of 270.35 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2,5-dimethylphenyl)-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 115797703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).