[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

C20H22O5S — CID 7168563

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C20H22O5S/c1-14-5-8-17(9-6-14)26(23,24)11-10-20(22)25-13-19(21)18-12-15(2)4-7-16(18)3/h4-9,12H,10-11,13H2,1-3H3
InChIKeySDEKSHFKSGYZJX-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.20
Rot. Bonds7

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 7168563) has the molecular formula C20H22O5S and a molecular weight of 374.46 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID7168563
Molecular FormulaC20H22O5S
Molecular Weight374.46 g/mol
Exact Mass374.12
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C20H22O5S/c1-14-5-8-17(9-6-14)26(23,24)11-10-20(22)25-13-19(21)18-12-15(2)4-7-16(18)3/h4-9,12H,10-11,13H2,1-3H3
InChIKeySDEKSHFKSGYZJX-UHFFFAOYSA-N
XLogP3.20
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 7168563) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2cc(C)ccc2C)cc1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is SDEKSHFKSGYZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5S/c1-14-5-8-17(9-6-14)26(23,24)11-10-20(22)25-13-19(21)18-12-15(2)4-7-16(18)3/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 374.46 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 7168563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).