[2-(4-methoxyphenyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate

C18H18O6S — CID 8836843

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2cccc(CS(C)(=O)=O)c2)cc1
InChIInChI=1S/C18H18O6S/c1-23-16-8-6-14(7-9-16)17(19)11-24-18(20)15-5-3-4-13(10-15)12-25(2,21)22/h3-10H,11-12H2,1-2H3
InChIKeyGRAGUPLKSVJJKX-UHFFFAOYSA-N
MW362.40 g/mol
LogP2.28
Rot. Bonds7

About [2-(4-methoxyphenyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate

[2-(4-methoxyphenyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate (PubChem CID 8836843) has the molecular formula C18H18O6S and a molecular weight of 362.40 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
PubChem CID8836843
Molecular FormulaC18H18O6S
Molecular Weight362.40 g/mol
Exact Mass362.08
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2cccc(CS(C)(=O)=O)c2)cc1
InChIInChI=1S/C18H18O6S/c1-23-16-8-6-14(7-9-16)17(19)11-24-18(20)15-5-3-4-13(10-15)12-25(2,21)22/h3-10H,11-12H2,1-2H3
InChIKeyGRAGUPLKSVJJKX-UHFFFAOYSA-N
XLogP2.28
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974601
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 7536992
(2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
CID 8836877
[2-(4-ethylphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 902766
[4-[2-(3-methoxybenzoyl)oxyacetyl]phenyl] furan-2-carboxylate
CID 1218467
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836937
[2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 41237601
(3-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 42404752
2-(4-chlorophenoxy)ethyl 3-(methylsulfonylmethyl)benzoate
CID 8836869
[2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836765
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836568
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 27749316

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate (CID 8836843) is [2-(4-methoxyphenyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate is COc1ccc(C(=O)COC(=O)c2cccc(CS(C)(=O)=O)c2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The InChIKey is GRAGUPLKSVJJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6S/c1-23-16-8-6-14(7-9-16)17(19)11-24-18(20)15-5-3-4-13(10-15)12-25(2,21)22/h3-10H,11-12H2,1-2H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate has a molecular weight of 362.40 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 8836843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).