[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-methylsulfonylbenzoate

C19H20O5S — CID 18081836

IUPAC[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-methylsulfonylbenzoate
SMILESCC(C)c1ccc(C(=O)COC(=O)c2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C19H20O5S/c1-13(2)14-8-10-15(11-9-14)17(20)12-24-19(21)16-6-4-5-7-18(16)25(3,22)23/h4-11,13H,12H2,1-3H3
InChIKeyKQSIXOUYHLFISL-UHFFFAOYSA-N
MW360.43 g/mol
LogP3.25
Rot. Bonds6

About [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-methylsulfonylbenzoate

[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-methylsulfonylbenzoate (PubChem CID 18081836) has the molecular formula C19H20O5S and a molecular weight of 360.43 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-methylsulfonylbenzoate
PubChem CID18081836
Molecular FormulaC19H20O5S
Molecular Weight360.43 g/mol
Exact Mass360.10
IUPAC Name[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-methylsulfonylbenzoate
SMILESCC(C)c1ccc(C(=O)COC(=O)c2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C19H20O5S/c1-13(2)14-8-10-15(11-9-14)17(20)12-24-19(21)16-6-4-5-7-18(16)25(3,22)23/h4-11,13H,12H2,1-3H3
InChIKeyKQSIXOUYHLFISL-UHFFFAOYSA-N
XLogP3.25
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-butylphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18104068
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 8568876
[2-(2-methylpropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18080442
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2,4,5-trimethoxybenzoate
CID 8753743
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725530
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724709
(2-oxo-2-pyrrolidin-1-ylethyl) 2-methylsulfonylbenzoate
CID 7725460
[2-(methylcarbamoylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724769
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823745
[2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725286
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-methylsulfonylbenzoate
CID 7724634
[2-(4-fluorophenyl)-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
CID 16514831

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-methylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-methylsulfonylbenzoate (CID 18081836) is [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-methylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-methylsulfonylbenzoate is CC(C)c1ccc(C(=O)COC(=O)c2ccccc2S(C)(=O)=O)cc1.
What is the InChIKey of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-methylsulfonylbenzoate?
The InChIKey is KQSIXOUYHLFISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5S/c1-13(2)14-8-10-15(11-9-14)17(20)12-24-19(21)16-6-4-5-7-18(16)25(3,22)23/h4-11,13H,12H2,1-3H3.
What are the key properties of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-methylsulfonylbenzoate?
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-methylsulfonylbenzoate has a molecular weight of 360.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-methylsulfonylbenzoate is sourced from PubChem (CID 18081836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).