[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-(methylsulfonylmethyl)benzoate

C21H24O5S — CID 7753001

IUPAC[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
SMILESCc1cc(C)c(C(=O)[C@H](C)OC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C21H24O5S/c1-13-10-15(3)19(11-14(13)2)20(22)16(4)26-21(23)18-8-6-17(7-9-18)12-27(5,24)25/h6-11,16H,12H2,1-5H3/t16-/m0/s1
InChIKeyWZOURWRGMYFUFQ-INIZCTEOSA-N
MW388.49 g/mol
LogP3.58
Rot. Bonds6

About [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-(methylsulfonylmethyl)benzoate

[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 7753001) has the molecular formula C21H24O5S and a molecular weight of 388.49 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
PubChem CID7753001
Molecular FormulaC21H24O5S
Molecular Weight388.49 g/mol
Exact Mass388.13
IUPAC Name[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
SMILESCc1cc(C)c(C(=O)[C@H](C)OC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C21H24O5S/c1-13-10-15(3)19(11-14(13)2)20(22)16(4)26-21(23)18-8-6-17(7-9-18)12-27(5,24)25/h6-11,16H,12H2,1-5H3/t16-/m0/s1
InChIKeyWZOURWRGMYFUFQ-INIZCTEOSA-N
XLogP3.58
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753000
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752998
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 8984006
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 46826492
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752850
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7960679
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753015
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752987
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752942
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753033
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753088
[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(4-methoxyphenyl)acetate
CID 8011572

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-(methylsulfonylmethyl)benzoate (CID 7753001) is [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-(methylsulfonylmethyl)benzoate is Cc1cc(C)c(C(=O)[C@H](C)OC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1C.
What is the InChIKey of [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is WZOURWRGMYFUFQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24O5S/c1-13-10-15(3)19(11-14(13)2)20(22)16(4)26-21(23)18-8-6-17(7-9-18)12-27(5,24)25/h6-11,16H,12H2,1-5H3/t16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-(methylsulfonylmethyl)benzoate?
[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 388.49 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 7753001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).