(3-acetyl-2,4,6-trimethylphenyl)methyl 2-methylsulfonylbenzoate

C20H22O5S — CID 31626050

IUPAC(3-acetyl-2,4,6-trimethylphenyl)methyl 2-methylsulfonylbenzoate
SMILESCC(=O)c1c(C)cc(C)c(COC(=O)c2ccccc2S(C)(=O)=O)c1C
InChIInChI=1S/C20H22O5S/c1-12-10-13(2)19(15(4)21)14(3)17(12)11-25-20(22)16-8-6-7-9-18(16)26(5,23)24/h6-10H,11H2,1-5H3
InChIKeyJCUALYACZALHPX-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.57
Rot. Bonds5

About (3-acetyl-2,4,6-trimethylphenyl)methyl 2-methylsulfonylbenzoate

(3-acetyl-2,4,6-trimethylphenyl)methyl 2-methylsulfonylbenzoate (PubChem CID 31626050) has the molecular formula C20H22O5S and a molecular weight of 374.46 g/mol. Its IUPAC name is (3-acetyl-2,4,6-trimethylphenyl)methyl 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name(3-acetyl-2,4,6-trimethylphenyl)methyl 2-methylsulfonylbenzoate
PubChem CID31626050
Molecular FormulaC20H22O5S
Molecular Weight374.46 g/mol
Exact Mass374.12
IUPAC Name(3-acetyl-2,4,6-trimethylphenyl)methyl 2-methylsulfonylbenzoate
SMILESCC(=O)c1c(C)cc(C)c(COC(=O)c2ccccc2S(C)(=O)=O)c1C
InChIInChI=1S/C20H22O5S/c1-12-10-13(2)19(15(4)21)14(3)17(12)11-25-20(22)16-8-6-7-9-18(16)26(5,23)24/h6-10H,11H2,1-5H3
InChIKeyJCUALYACZALHPX-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-acetyl-2,4,6-trimethylphenyl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 55443020
(3-acetyl-2,4,6-trimethylphenyl)methyl 5-methylpyrazine-2-carboxylate
CID 35809575
(3-acetyl-2,4,6-trimethylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 2527730
(3-acetyl-2,4,6-trimethylphenyl)methyl 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449951
2-(2-methylphenoxy)ethyl 2-methylsulfonylbenzoate
CID 7724426
fluoro 2-methylsulfonylbenzoate
CID 118224514
[2,4,6-trimethyl-3-(pyridine-2-carbonyloxymethyl)phenyl]methyl pyridine-2-carboxylate
CID 7866588
[4-(phenylcarbamoyl)phenyl]methyl 2-methylsulfonylbenzoate
CID 7724467
[2-(3-methylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725213
3-cyanopropyl 2-methylsulfonylbenzoate
CID 43022219
(2-oxo-2-pyrrolidin-1-ylethyl) 2-methylsulfonylbenzoate
CID 7725460
[2-(methylcarbamoylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724769

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-2,4,6-trimethylphenyl)methyl 2-methylsulfonylbenzoate?
The IUPAC name of (3-acetyl-2,4,6-trimethylphenyl)methyl 2-methylsulfonylbenzoate (CID 31626050) is (3-acetyl-2,4,6-trimethylphenyl)methyl 2-methylsulfonylbenzoate.
What is the SMILES notation for (3-acetyl-2,4,6-trimethylphenyl)methyl 2-methylsulfonylbenzoate?
The canonical SMILES for (3-acetyl-2,4,6-trimethylphenyl)methyl 2-methylsulfonylbenzoate is CC(=O)c1c(C)cc(C)c(COC(=O)c2ccccc2S(C)(=O)=O)c1C.
What is the InChIKey of (3-acetyl-2,4,6-trimethylphenyl)methyl 2-methylsulfonylbenzoate?
The InChIKey is JCUALYACZALHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5S/c1-12-10-13(2)19(15(4)21)14(3)17(12)11-25-20(22)16-8-6-7-9-18(16)26(5,23)24/h6-10H,11H2,1-5H3.
What are the key properties of (3-acetyl-2,4,6-trimethylphenyl)methyl 2-methylsulfonylbenzoate?
(3-acetyl-2,4,6-trimethylphenyl)methyl 2-methylsulfonylbenzoate has a molecular weight of 374.46 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-2,4,6-trimethylphenyl)methyl 2-methylsulfonylbenzoate is sourced from PubChem (CID 31626050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).