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

C18H18O5S — CID 7724844

IUPAC[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)c2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C18H18O5S/c1-12-8-10-14(11-9-12)17(19)13(2)23-18(20)15-6-4-5-7-16(15)24(3,21)22/h4-11,13H,1-3H3/t13-/m1/s1
InChIKeyXCAUZQHBYIOFIJ-CYBMUJFWSA-N
MW346.40 g/mol
LogP2.83
Rot. Bonds5

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

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate (PubChem CID 7724844) has the molecular formula C18H18O5S and a molecular weight of 346.40 g/mol. Its IUPAC name is [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
PubChem CID7724844
Molecular FormulaC18H18O5S
Molecular Weight346.40 g/mol
Exact Mass346.09
IUPAC Name[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)c2ccccc2S(C)(=O)=O)cc1
InChIInChI=1S/C18H18O5S/c1-12-8-10-14(11-9-12)17(19)13(2)23-18(20)15-6-4-5-7-16(15)24(3,21)22/h4-11,13H,1-3H3/t13-/m1/s1
InChIKeyXCAUZQHBYIOFIJ-CYBMUJFWSA-N
XLogP2.83
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(2S)-1-oxo-1-phenylpropan-2-yl] 2-methylsulfonylbenzoate
CID 39939300
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8856873
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 2623941
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-iodobenzoate
CID 16521741
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976766
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080330
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976473
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620337
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 40728613
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(methanesulfonamido)benzoate
CID 7740719
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513561
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 802454

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The IUPAC name of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate (CID 7724844) is [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The canonical SMILES for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate is Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccccc2S(C)(=O)=O)cc1.
What is the InChIKey of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The InChIKey is XCAUZQHBYIOFIJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18O5S/c1-12-8-10-14(11-9-12)17(19)13(2)23-18(20)15-6-4-5-7-16(15)24(3,21)22/h4-11,13H,1-3H3/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate has a molecular weight of 346.40 g/mol, XLogP of 2.83, 5 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-methylsulfonylbenzoate is sourced from PubChem (CID 7724844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).