methyl 2-(4-methylphenyl)-3-methylsulfonylpropanoate

C12H16O4S — CID 117245155

IUPACmethyl 2-(4-methylphenyl)-3-methylsulfonylpropanoate
SMILESCOC(=O)C(CS(C)(=O)=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O4S/c1-9-4-6-10(7-5-9)11(12(13)16-2)8-17(3,14)15/h4-7,11H,8H2,1-3H3
InChIKeyFMEHHDFLRYBLSZ-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.30
Rot. Bonds4

About methyl 2-(4-methylphenyl)-3-methylsulfonylpropanoate

methyl 2-(4-methylphenyl)-3-methylsulfonylpropanoate (PubChem CID 117245155) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is methyl 2-(4-methylphenyl)-3-methylsulfonylpropanoate.

Molecular Properties

Compound Namemethyl 2-(4-methylphenyl)-3-methylsulfonylpropanoate
PubChem CID117245155
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Namemethyl 2-(4-methylphenyl)-3-methylsulfonylpropanoate
SMILESCOC(=O)C(CS(C)(=O)=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O4S/c1-9-4-6-10(7-5-9)11(12(13)16-2)8-17(3,14)15/h4-7,11H,8H2,1-3H3
InChIKeyFMEHHDFLRYBLSZ-UHFFFAOYSA-N
XLogP1.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-methylsulfonyl-2-phenylpropanoate
CID 64560571
methyl 3-methylsulfonyl-2-pyridin-4-ylpropanoate
CID 117246575
methyl (2S)-2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 132506308
methyl 3-[(2-amino-3-methoxypropanoyl)amino]-2-(4-methylphenyl)propanoate
CID 120989334
methyl 3-(4-methylanilino)-2-phenylpropanoate
CID 64567482
methyl 4,4-difluoro-2-(4-methylsulfonylphenyl)butanoate
CID 154674341
methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297118
dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate
CID 141073428
methyl 2-[4-(difluoromethyl)phenyl]-3-hydroxypropanoate
CID 168947878
dimethyl (2S,3R)-2-bromo-3-(4-methylphenyl)butanedioate
CID 92860865
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643
methyl 2-hydroxy-3-(4-methylphenyl)butanoate
CID 66289000

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylphenyl)-3-methylsulfonylpropanoate?
The IUPAC name of methyl 2-(4-methylphenyl)-3-methylsulfonylpropanoate (CID 117245155) is methyl 2-(4-methylphenyl)-3-methylsulfonylpropanoate.
What is the SMILES notation for methyl 2-(4-methylphenyl)-3-methylsulfonylpropanoate?
The canonical SMILES for methyl 2-(4-methylphenyl)-3-methylsulfonylpropanoate is COC(=O)C(CS(C)(=O)=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-(4-methylphenyl)-3-methylsulfonylpropanoate?
The InChIKey is FMEHHDFLRYBLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-9-4-6-10(7-5-9)11(12(13)16-2)8-17(3,14)15/h4-7,11H,8H2,1-3H3.
What are the key properties of methyl 2-(4-methylphenyl)-3-methylsulfonylpropanoate?
methyl 2-(4-methylphenyl)-3-methylsulfonylpropanoate has a molecular weight of 256.32 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylphenyl)-3-methylsulfonylpropanoate is sourced from PubChem (CID 117245155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).