[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

C19H20O7S — CID 7849220

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2C)cc1OC
InChIInChI=1S/C19H20O7S/c1-12-5-7-14(27(4,22)23)10-15(12)19(21)26-11-16(20)13-6-8-17(24-2)18(9-13)25-3/h5-10H,11H2,1-4H3
InChIKeySLGAAPZLKHZRSM-UHFFFAOYSA-N
MW392.43 g/mol
LogP2.46
Rot. Bonds7

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (PubChem CID 7849220) has the molecular formula C19H20O7S and a molecular weight of 392.43 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
PubChem CID7849220
Molecular FormulaC19H20O7S
Molecular Weight392.43 g/mol
Exact Mass392.09
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2C)cc1OC
InChIInChI=1S/C19H20O7S/c1-12-5-7-14(27(4,22)23)10-15(12)19(21)26-11-16(20)13-6-8-17(24-2)18(9-13)25-3/h5-10H,11H2,1-4H3
InChIKeySLGAAPZLKHZRSM-UHFFFAOYSA-N
XLogP2.46
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2543120
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 32829104
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate
CID 42981032
[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 9467947
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16534426
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 9059199
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,5-dimethylbenzoate
CID 23732985
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 3719300
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-fluorobenzoate
CID 2511319
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668944
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 16514939

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (CID 7849220) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is COc1ccc(C(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2C)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is SLGAAPZLKHZRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O7S/c1-12-5-7-14(27(4,22)23)10-15(12)19(21)26-11-16(20)13-6-8-17(24-2)18(9-13)25-3/h5-10H,11H2,1-4H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 392.43 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 7849220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).