methyl 3-(3,4-dimethylphenyl)sulfonylpropanoate

C12H16O4S — CID 759359

IUPACmethyl 3-(3,4-dimethylphenyl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C12H16O4S/c1-9-4-5-11(8-10(9)2)17(14,15)7-6-12(13)16-3/h4-5,8H,6-7H2,1-3H3
InChIKeyZEBIWJGJQQFLOH-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.64
Rot. Bonds4

About methyl 3-(3,4-dimethylphenyl)sulfonylpropanoate

methyl 3-(3,4-dimethylphenyl)sulfonylpropanoate (PubChem CID 759359) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is methyl 3-(3,4-dimethylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethylphenyl)sulfonylpropanoate
PubChem CID759359
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Namemethyl 3-(3,4-dimethylphenyl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C12H16O4S/c1-9-4-5-11(8-10(9)2)17(14,15)7-6-12(13)16-3/h4-5,8H,6-7H2,1-3H3
InChIKeyZEBIWJGJQQFLOH-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethylphenyl)sulfonylpropanoate?
The IUPAC name of methyl 3-(3,4-dimethylphenyl)sulfonylpropanoate (CID 759359) is methyl 3-(3,4-dimethylphenyl)sulfonylpropanoate.
What is the SMILES notation for methyl 3-(3,4-dimethylphenyl)sulfonylpropanoate?
The canonical SMILES for methyl 3-(3,4-dimethylphenyl)sulfonylpropanoate is COC(=O)CCS(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of methyl 3-(3,4-dimethylphenyl)sulfonylpropanoate?
The InChIKey is ZEBIWJGJQQFLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-9-4-5-11(8-10(9)2)17(14,15)7-6-12(13)16-3/h4-5,8H,6-7H2,1-3H3.
What are the key properties of methyl 3-(3,4-dimethylphenyl)sulfonylpropanoate?
methyl 3-(3,4-dimethylphenyl)sulfonylpropanoate has a molecular weight of 256.32 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethylphenyl)sulfonylpropanoate is sourced from PubChem (CID 759359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).