[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate

C18H18O5S — CID 2668944

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C18H18O5S/c1-12-4-5-13(2)16(10-12)17(19)11-23-18(20)14-6-8-15(9-7-14)24(3,21)22/h4-10H,11H2,1-3H3
InChIKeyKWQAUBRHQPNZBD-UHFFFAOYSA-N
MW346.40 g/mol
LogP2.75
Rot. Bonds5

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate (PubChem CID 2668944) has the molecular formula C18H18O5S and a molecular weight of 346.40 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
PubChem CID2668944
Molecular FormulaC18H18O5S
Molecular Weight346.40 g/mol
Exact Mass346.09
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C18H18O5S/c1-12-4-5-13(2)16(10-12)17(19)11-23-18(20)14-6-8-15(9-7-14)24(3,21)22/h4-10H,11H2,1-3H3
InChIKeyKWQAUBRHQPNZBD-UHFFFAOYSA-N
XLogP2.75
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
CID 882294
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5109511
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587724
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate
CID 2519588
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828114
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823626
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate
CID 42981032
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2572005
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670567
3-O-[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
CID 9111307
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 9059199

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate (CID 2668944) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate is Cc1ccc(C)c(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate?
The InChIKey is KWQAUBRHQPNZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5S/c1-12-4-5-13(2)16(10-12)17(19)11-23-18(20)14-6-8-15(9-7-14)24(3,21)22/h4-10H,11H2,1-3H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate has a molecular weight of 346.40 g/mol, XLogP of 2.75, 5 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] 4-methylsulfonylbenzoate is sourced from PubChem (CID 2668944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).