[2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate

C17H16O6S — CID 41237601

IUPAC[2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCOc1cccc(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C17H16O6S/c1-22-14-5-3-4-13(10-14)16(18)11-23-17(19)12-6-8-15(9-7-12)24(2,20)21/h3-10H,11H2,1-2H3
InChIKeyOGGXJLFBIZBRHJ-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.14
Rot. Bonds6

About [2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate

[2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate (PubChem CID 41237601) has the molecular formula C17H16O6S and a molecular weight of 348.38 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
PubChem CID41237601
Molecular FormulaC17H16O6S
Molecular Weight348.38 g/mol
Exact Mass348.07
IUPAC Name[2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCOc1cccc(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C17H16O6S/c1-22-14-5-3-4-13(10-14)16(18)11-23-17(19)12-6-8-15(9-7-12)24(2,20)21/h3-10H,11H2,1-2H3
InChIKeyOGGXJLFBIZBRHJ-UHFFFAOYSA-N
XLogP2.14
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670914
[2-oxo-2-(4-phenylphenyl)ethyl] 3-methoxybenzoate
CID 795003
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate
CID 7985964
[2-[4-(difluoromethoxy)-3-methoxyphenyl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 9467947
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744622
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methoxybenzoate
CID 16522195
1-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
CID 11659658
(2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate
CID 42404573
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836843
3-methoxy-N-(4-methylsulfonylphenyl)benzamide
CID 4786053
[2-(4-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670499
[2-(3-methoxyphenyl)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 18099179

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate (CID 41237601) is [2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate is COc1cccc(C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of [2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate?
The InChIKey is OGGXJLFBIZBRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6S/c1-22-14-5-3-4-13(10-14)16(18)11-23-17(19)12-6-8-15(9-7-12)24(2,20)21/h3-10H,11H2,1-2H3.
What are the key properties of [2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate?
[2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate has a molecular weight of 348.38 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 41237601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).