[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate

C20H22O5S — CID 42981032

IUPAC[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2C)c(C)c1
InChIInChI=1S/C20H22O5S/c1-12-8-14(3)19(15(4)9-12)18(21)11-25-20(22)17-10-16(26(5,23)24)7-6-13(17)2/h6-10H,11H2,1-5H3
InChIKeyITNJXMFHCUIPMS-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.36
Rot. Bonds5

About [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate

[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate (PubChem CID 42981032) has the molecular formula C20H22O5S and a molecular weight of 374.46 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate
PubChem CID42981032
Molecular FormulaC20H22O5S
Molecular Weight374.46 g/mol
Exact Mass374.12
IUPAC Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2C)c(C)c1
InChIInChI=1S/C20H22O5S/c1-12-8-14(3)19(15(4)9-12)18(21)11-25-20(22)17-10-16(26(5,23)24)7-6-13(17)2/h6-10H,11H2,1-5H3
InChIKeyITNJXMFHCUIPMS-UHFFFAOYSA-N
XLogP3.36
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 9059199
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7974872
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849220
cyanomethyl 2-methyl-5-methylsulfonylbenzoate
CID 7849718
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668944
[2-(azepan-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849759
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849377
[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849964
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849835
(2-benzamido-2-oxoethyl) 2-methyl-5-methylsulfonylbenzoate
CID 7849505
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-(diethylsulfamoyl)benzoate
CID 8000290
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7569957

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate (CID 42981032) is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate is Cc1cc(C)c(C(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2C)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is ITNJXMFHCUIPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5S/c1-12-8-14(3)19(15(4)9-12)18(21)11-25-20(22)17-10-16(26(5,23)24)7-6-13(17)2/h6-10H,11H2,1-5H3.
What are the key properties of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate?
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 374.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 42981032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).