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

C12H16O4S — CID 43538266

IUPACmethyl 2-methyl-3-(4-methylphenyl)sulfonylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O4S/c1-9-4-6-11(7-5-9)17(14,15)8-10(2)12(13)16-3/h4-7,10H,8H2,1-3H3
InChIKeyABJISGAJTYFARS-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.58
Rot. Bonds4

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

methyl 2-methyl-3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 43538266) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is methyl 2-methyl-3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(4-methylphenyl)sulfonylpropanoate
PubChem CID43538266
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Namemethyl 2-methyl-3-(4-methylphenyl)sulfonylpropanoate
SMILESCOC(=O)C(C)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O4S/c1-9-4-6-11(7-5-9)17(14,15)8-10(2)12(13)16-3/h4-7,10H,8H2,1-3H3
InChIKeyABJISGAJTYFARS-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of methyl 2-methyl-3-(4-methylphenyl)sulfonylpropanoate (CID 43538266) is methyl 2-methyl-3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for methyl 2-methyl-3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for methyl 2-methyl-3-(4-methylphenyl)sulfonylpropanoate is COC(=O)C(C)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-methyl-3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is ABJISGAJTYFARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-9-4-6-11(7-5-9)17(14,15)8-10(2)12(13)16-3/h4-7,10H,8H2,1-3H3.
What are the key properties of methyl 2-methyl-3-(4-methylphenyl)sulfonylpropanoate?
methyl 2-methyl-3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 256.32 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 43538266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).