[2-(4-butylphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate

C20H22O5S — CID 18104068

IUPAC[2-(4-butylphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate
SMILESCCCCc1ccc(C(=O)COC(=O)c2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C20H22O5S/c1-3-4-7-15-10-12-16(13-11-15)18(21)14-25-20(22)17-8-5-6-9-19(17)26(2,23)24/h5-6,8-13H,3-4,7,14H2,1-2H3
InChIKeyWMUDFAOQFIOECY-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.47
Rot. Bonds8

About [2-(4-butylphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate

[2-(4-butylphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate (PubChem CID 18104068) has the molecular formula C20H22O5S and a molecular weight of 374.46 g/mol. Its IUPAC name is [2-(4-butylphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-butylphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate
PubChem CID18104068
Molecular FormulaC20H22O5S
Molecular Weight374.46 g/mol
Exact Mass374.12
IUPAC Name[2-(4-butylphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate
SMILESCCCCc1ccc(C(=O)COC(=O)c2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C20H22O5S/c1-3-4-7-15-10-12-16(13-11-15)18(21)14-25-20(22)17-8-5-6-9-19(17)26(2,23)24/h5-6,8-13H,3-4,7,14H2,1-2H3
InChIKeyWMUDFAOQFIOECY-UHFFFAOYSA-N
XLogP3.47
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(4-butylphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-methylsulfonylbenzoate
CID 18081836
[2-(4-butylphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 55443130
[2-oxo-2-(4-propylanilino)ethyl] 2-methylsulfonylbenzoate
CID 18127500
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 8568876
[2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfonylbenzoate
CID 18080788
[2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate
CID 166212804
[2-(4-butylphenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 55425856
[2-(4-butylphenyl)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 55310829
2-O-[2-(4-butylphenyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278550
[2-(4-ethylphenyl)-2-oxoethyl] 2-(ethylamino)benzoate
CID 902764
[2-(4-butylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7211440
[2-(4-butylphenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7560875

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate?
The IUPAC name of [2-(4-butylphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate (CID 18104068) is [2-(4-butylphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [2-(4-butylphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate?
The canonical SMILES for [2-(4-butylphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate is CCCCc1ccc(C(=O)COC(=O)c2ccccc2S(C)(=O)=O)cc1.
What is the InChIKey of [2-(4-butylphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate?
The InChIKey is WMUDFAOQFIOECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5S/c1-3-4-7-15-10-12-16(13-11-15)18(21)14-25-20(22)17-8-5-6-9-19(17)26(2,23)24/h5-6,8-13H,3-4,7,14H2,1-2H3.
What are the key properties of [2-(4-butylphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate?
[2-(4-butylphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate has a molecular weight of 374.46 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate is sourced from PubChem (CID 18104068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).