[(2S)-1-oxo-1-phenylpropan-2-yl] 2-methylsulfonylbenzoate

C17H16O5S — CID 39939300

IUPAC[(2S)-1-oxo-1-phenylpropan-2-yl] 2-methylsulfonylbenzoate
SMILESC[C@H](OC(=O)c1ccccc1S(C)(=O)=O)C(=O)c1ccccc1
InChIInChI=1S/C17H16O5S/c1-12(16(18)13-8-4-3-5-9-13)22-17(19)14-10-6-7-11-15(14)23(2,20)21/h3-12H,1-2H3/t12-/m0/s1
InChIKeyRHSRVHQOJMZTMY-LBPRGKRZSA-N
MW332.38 g/mol
LogP2.52
Rot. Bonds5

About [(2S)-1-oxo-1-phenylpropan-2-yl] 2-methylsulfonylbenzoate

[(2S)-1-oxo-1-phenylpropan-2-yl] 2-methylsulfonylbenzoate (PubChem CID 39939300) has the molecular formula C17H16O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is [(2S)-1-oxo-1-phenylpropan-2-yl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-phenylpropan-2-yl] 2-methylsulfonylbenzoate
PubChem CID39939300
Molecular FormulaC17H16O5S
Molecular Weight332.38 g/mol
Exact Mass332.07
IUPAC Name[(2S)-1-oxo-1-phenylpropan-2-yl] 2-methylsulfonylbenzoate
SMILESC[C@H](OC(=O)c1ccccc1S(C)(=O)=O)C(=O)c1ccccc1
InChIInChI=1S/C17H16O5S/c1-12(16(18)13-8-4-3-5-9-13)22-17(19)14-10-6-7-11-15(14)23(2,20)21/h3-12H,1-2H3/t12-/m0/s1
InChIKeyRHSRVHQOJMZTMY-LBPRGKRZSA-N
XLogP2.52
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-oxo-1-phenylpropan-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

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7724844
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976766
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8856873
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080330
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976581
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976575
1-(2-chlorophenyl)ethyl 2-methylsulfonylbenzoate
CID 18083137
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080328
fluoro 2-methylsulfonylbenzoate
CID 118224514
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18122177
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2-methylsulfonylbenzoate
CID 8976431
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7815167

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-phenylpropan-2-yl] 2-methylsulfonylbenzoate?
The IUPAC name of [(2S)-1-oxo-1-phenylpropan-2-yl] 2-methylsulfonylbenzoate (CID 39939300) is [(2S)-1-oxo-1-phenylpropan-2-yl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-phenylpropan-2-yl] 2-methylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-oxo-1-phenylpropan-2-yl] 2-methylsulfonylbenzoate is C[C@H](OC(=O)c1ccccc1S(C)(=O)=O)C(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-phenylpropan-2-yl] 2-methylsulfonylbenzoate?
The InChIKey is RHSRVHQOJMZTMY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16O5S/c1-12(16(18)13-8-4-3-5-9-13)22-17(19)14-10-6-7-11-15(14)23(2,20)21/h3-12H,1-2H3/t12-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-phenylpropan-2-yl] 2-methylsulfonylbenzoate?
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-methylsulfonylbenzoate has a molecular weight of 332.38 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-phenylpropan-2-yl] 2-methylsulfonylbenzoate is sourced from PubChem (CID 39939300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).