[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate

C19H20O5S — CID 8856873

IUPAC[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)O[C@H](C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C19H20O5S/c1-4-25(22,23)17-8-6-5-7-16(17)19(21)24-14(3)18(20)15-11-9-13(2)10-12-15/h5-12,14H,4H2,1-3H3/t14-/m1/s1
InChIKeyKLPGHLCPNGWKEQ-CQSZACIVSA-N
MW360.43 g/mol
LogP3.22
Rot. Bonds6

About [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate (PubChem CID 8856873) has the molecular formula C19H20O5S and a molecular weight of 360.43 g/mol. Its IUPAC name is [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
PubChem CID8856873
Molecular FormulaC19H20O5S
Molecular Weight360.43 g/mol
Exact Mass360.10
IUPAC Name[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)O[C@H](C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C19H20O5S/c1-4-25(22,23)17-8-6-5-7-16(17)19(21)24-14(3)18(20)15-11-9-13(2)10-12-15/h5-12,14H,4H2,1-3H3/t14-/m1/s1
InChIKeyKLPGHLCPNGWKEQ-CQSZACIVSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7724844
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 2623941
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-iodobenzoate
CID 16521741
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-methylsulfonylbenzoate
CID 39939300
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 55423114
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307958
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8857074
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8855749
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8857036
(4-methylphenyl)methyl 2-ethylsulfonylbenzoate
CID 8855768
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfonylbenzoate
CID 9307981
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307903

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
The IUPAC name of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate (CID 8856873) is [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate.
What is the SMILES notation for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
The canonical SMILES for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate is CCS(=O)(=O)c1ccccc1C(=O)O[C@H](C)C(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
The InChIKey is KLPGHLCPNGWKEQ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20O5S/c1-4-25(22,23)17-8-6-5-7-16(17)19(21)24-14(3)18(20)15-11-9-13(2)10-12-15/h5-12,14H,4H2,1-3H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate has a molecular weight of 360.43 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate is sourced from PubChem (CID 8856873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).