methyl 3-(4-methylphenyl)sulfonylpropanoate

C11H14O4S — CID 759357

IUPACmethyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14O4S/c1-9-3-5-10(6-4-9)16(13,14)8-7-11(12)15-2/h3-6H,7-8H2,1-2H3
InChIKeyLXFORVRFXINBSA-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.33
Rot. Bonds4

About methyl 3-(4-methylphenyl)sulfonylpropanoate

methyl 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 759357) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is methyl 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID759357
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Namemethyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14O4S/c1-9-3-5-10(6-4-9)16(13,14)8-7-11(12)15-2/h3-6H,7-8H2,1-2H3
InChIKeyLXFORVRFXINBSA-UHFFFAOYSA-N
XLogP1.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of methyl 3-(4-methylphenyl)sulfonylpropanoate (CID 759357) is methyl 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for methyl 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for methyl 3-(4-methylphenyl)sulfonylpropanoate is COC(=O)CCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is LXFORVRFXINBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-9-3-5-10(6-4-9)16(13,14)8-7-11(12)15-2/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 3-(4-methylphenyl)sulfonylpropanoate?
methyl 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 242.30 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 759357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).