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

C17H15FO6S — CID 8568876

IUPAC[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccccc2S(C)(=O)=O)cc1F
InChIInChI=1S/C17H15FO6S/c1-23-15-8-7-11(9-13(15)18)14(19)10-24-17(20)12-5-3-4-6-16(12)25(2,21)22/h3-9H,10H2,1-2H3
InChIKeyGLMRUKBPPWXLKW-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.28
Rot. Bonds6

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

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate (PubChem CID 8568876) has the molecular formula C17H15FO6S and a molecular weight of 366.37 g/mol. Its IUPAC name is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate
PubChem CID8568876
Molecular FormulaC17H15FO6S
Molecular Weight366.37 g/mol
Exact Mass366.06
IUPAC Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccccc2S(C)(=O)=O)cc1F
InChIInChI=1S/C17H15FO6S/c1-23-15-8-7-11(9-13(15)18)14(19)10-24-17(20)12-5-3-4-6-16(12)25(2,21)22/h3-9H,10H2,1-2H3
InChIKeyGLMRUKBPPWXLKW-UHFFFAOYSA-N
XLogP2.28
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7679231
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8597334
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-fluorobenzoate
CID 2511319
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 36985545
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7491072
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-methylsulfonylbenzoate
CID 18081836
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 8569196
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-iodobenzoate
CID 31981645
[2-(4-methoxyphenyl)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991637
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2,2-diphenylacetate
CID 7542520
[2-(4-butylphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18104068
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7547952

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate?
The IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate (CID 8568876) is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate?
The canonical SMILES for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate is COc1ccc(C(=O)COC(=O)c2ccccc2S(C)(=O)=O)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate?
The InChIKey is GLMRUKBPPWXLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO6S/c1-23-15-8-7-11(9-13(15)18)14(19)10-24-17(20)12-5-3-4-6-16(12)25(2,21)22/h3-9H,10H2,1-2H3.
What are the key properties of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate?
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate has a molecular weight of 366.37 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate is sourced from PubChem (CID 8568876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).