2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfonylpropanoic acid

C13H16O5S — CID 82180814

IUPAC2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfonylpropanoic acid
SMILESCc1ccc(C(=O)CS(=O)(=O)C(C)C(=O)O)cc1C
InChIInChI=1S/C13H16O5S/c1-8-4-5-11(6-9(8)2)12(14)7-19(17,18)10(3)13(15)16/h4-6,10H,7H2,1-3H3,(H,15,16)
InChIKeyNXQLNUAYFJIANS-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.37
Rot. Bonds5

About 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfonylpropanoic acid

2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfonylpropanoic acid (PubChem CID 82180814) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfonylpropanoic acid
PubChem CID82180814
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfonylpropanoic acid
SMILESCc1ccc(C(=O)CS(=O)(=O)C(C)C(=O)O)cc1C
InChIInChI=1S/C13H16O5S/c1-8-4-5-11(6-9(8)2)12(14)7-19(17,18)10(3)13(15)16/h4-6,10H,7H2,1-3H3,(H,15,16)
InChIKeyNXQLNUAYFJIANS-UHFFFAOYSA-N
XLogP1.37
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-butan-2-ylsulfonyl-1-(3,4-dimethylphenyl)ethanone
CID 64643554
1-(3,4-dimethylphenyl)-2-[ethyl(propan-2-yl)amino]ethanone
CID 43795100
1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one
CID 64644111
1-(3,4-dimethylphenyl)but-3-yn-1-one
CID 114962056
1-(3,4-dimethylphenyl)-2-sulfanylethanone
CID 82125292
1-(3,4-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]selanylethanone
CID 135086680
1-(3,4-difluorophenyl)-2-propan-2-ylsulfonylethanone
CID 64637510
3-(1-carboxyethylsulfonyl)-4-methylbenzoic acid
CID 82365765
1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412803
1-(3,4-dimethylphenyl)-2-[methyl(2-methylsulfonylethyl)amino]ethanone
CID 79850026
2-butan-2-ylsulfonyl-1-phenylethanone
CID 64643739
1-(3,4-dimethylphenyl)-2-(4-methylpentan-2-yloxy)ethanone
CID 43799075

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfonylpropanoic acid?
The IUPAC name of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfonylpropanoic acid (CID 82180814) is 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfonylpropanoic acid.
What is the SMILES notation for 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfonylpropanoic acid?
The canonical SMILES for 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfonylpropanoic acid is Cc1ccc(C(=O)CS(=O)(=O)C(C)C(=O)O)cc1C.
What is the InChIKey of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfonylpropanoic acid?
The InChIKey is NXQLNUAYFJIANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-8-4-5-11(6-9(8)2)12(14)7-19(17,18)10(3)13(15)16/h4-6,10H,7H2,1-3H3,(H,15,16).
What are the key properties of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfonylpropanoic acid?
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfonylpropanoic acid has a molecular weight of 284.33 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfonylpropanoic acid is sourced from PubChem (CID 82180814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).