[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate

C20H22O5S — CID 7752998

IUPAC[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
SMILESCCc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H22O5S/c1-4-15-5-9-17(10-6-15)19(21)14(2)25-20(22)18-11-7-16(8-12-18)13-26(3,23)24/h5-12,14H,4,13H2,1-3H3/t14-/m1/s1
InChIKeySJHOYTMNMHUYHV-CQSZACIVSA-N
MW374.46 g/mol
LogP3.22
Rot. Bonds7

About [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate

[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 7752998) has the molecular formula C20H22O5S and a molecular weight of 374.46 g/mol. Its IUPAC name is [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
PubChem CID7752998
Molecular FormulaC20H22O5S
Molecular Weight374.46 g/mol
Exact Mass374.12
IUPAC Name[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
SMILESCCc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H22O5S/c1-4-15-5-9-17(10-6-15)19(21)14(2)25-20(22)18-11-7-16(8-12-18)13-26(3,23)24/h5-12,14H,4,13H2,1-3H3/t14-/m1/s1
InChIKeySJHOYTMNMHUYHV-CQSZACIVSA-N
XLogP3.22
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 18171311
4-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239598
[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753001
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753000
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 8984006
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949828
2-ethoxy-1-(4-ethylphenyl)propan-1-one
CID 43799619
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752850
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7698131
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752942
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752987
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753033

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate (CID 7752998) is [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate is CCc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1.
What is the InChIKey of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is SJHOYTMNMHUYHV-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22O5S/c1-4-15-5-9-17(10-6-15)19(21)14(2)25-20(22)18-11-7-16(8-12-18)13-26(3,23)24/h5-12,14H,4,13H2,1-3H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate?
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 374.46 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 7752998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).