1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one

C14H20O5S2 — CID 64644111

IUPAC1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)S(=O)(=O)CCS(C)(=O)=O)cc1C
InChIInChI=1S/C14H20O5S2/c1-10-5-6-13(9-11(10)2)14(15)12(3)21(18,19)8-7-20(4,16)17/h5-6,9,12H,7-8H2,1-4H3
InChIKeyAUPHFVACMPZWGY-UHFFFAOYSA-N
MW332.44 g/mol
LogP1.33
Rot. Bonds6

About 1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one

1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one (PubChem CID 64644111) has the molecular formula C14H20O5S2 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one
PubChem CID64644111
Molecular FormulaC14H20O5S2
Molecular Weight332.44 g/mol
Exact Mass332.08
IUPAC Name1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)S(=O)(=O)CCS(C)(=O)=O)cc1C
InChIInChI=1S/C14H20O5S2/c1-10-5-6-13(9-11(10)2)14(15)12(3)21(18,19)8-7-20(4,16)17/h5-6,9,12H,7-8H2,1-4H3
InChIKeyAUPHFVACMPZWGY-UHFFFAOYSA-N
XLogP1.33
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromophenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one
CID 64643524
1-(4-amino-3-methylphenyl)-2-methylsulfonylpropan-1-one
CID 104522550
2-cyclopentylsulfonyl-1-(3,4-dimethylphenyl)propan-1-one
CID 64636781
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfonylpropanoic acid
CID 82180814
1-(3,4-dimethylphenyl)-2-hydroxy-2-nitroethanone
CID 57115544
1-(3,4-dimethylphenyl)-2-[methyl(2-methylsulfonylethyl)amino]ethanone
CID 79850026
1-(3,4-dimethylphenyl)-2-[ethyl(methyl)amino]propan-1-one
CID 43794892
2-butan-2-ylsulfonyl-1-(3,4-dimethylphenyl)ethanone
CID 64643554
2-(3,4-dimethylphenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 43412320
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168624
N-[2-[butan-2-yl(methylsulfonyl)amino]ethyl]-3,4-dimethylbenzamide
CID 113065594
1-(3,4-dimethylphenyl)-2-(3-methylbut-3-enoxy)propan-1-one
CID 114470354

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one (CID 64644111) is 1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one is Cc1ccc(C(=O)C(C)S(=O)(=O)CCS(C)(=O)=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one?
The InChIKey is AUPHFVACMPZWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S2/c1-10-5-6-13(9-11(10)2)14(15)12(3)21(18,19)8-7-20(4,16)17/h5-6,9,12H,7-8H2,1-4H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one?
1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one has a molecular weight of 332.44 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one is sourced from PubChem (CID 64644111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).