methyl 2-(4-methylphenyl)sulfonyloxypropanoate

C11H14O5S — CID 11807357

IUPACmethyl 2-(4-methylphenyl)sulfonyloxypropanoate
SMILESCOC(=O)C(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14O5S/c1-8-4-6-10(7-5-8)17(13,14)16-9(2)11(12)15-3/h4-7,9H,1-3H3
InChIKeyATFXADBXZLGFJY-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.26
Rot. Bonds4

About methyl 2-(4-methylphenyl)sulfonyloxypropanoate

methyl 2-(4-methylphenyl)sulfonyloxypropanoate (PubChem CID 11807357) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is methyl 2-(4-methylphenyl)sulfonyloxypropanoate.

Molecular Properties

Compound Namemethyl 2-(4-methylphenyl)sulfonyloxypropanoate
PubChem CID11807357
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Namemethyl 2-(4-methylphenyl)sulfonyloxypropanoate
SMILESCOC(=O)C(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14O5S/c1-8-4-6-10(7-5-8)17(13,14)16-9(2)11(12)15-3/h4-7,9H,1-3H3
InChIKeyATFXADBXZLGFJY-UHFFFAOYSA-N
XLogP1.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylphenyl)sulfonyloxypropanoate?
The IUPAC name of methyl 2-(4-methylphenyl)sulfonyloxypropanoate (CID 11807357) is methyl 2-(4-methylphenyl)sulfonyloxypropanoate.
What is the SMILES notation for methyl 2-(4-methylphenyl)sulfonyloxypropanoate?
The canonical SMILES for methyl 2-(4-methylphenyl)sulfonyloxypropanoate is COC(=O)C(C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-(4-methylphenyl)sulfonyloxypropanoate?
The InChIKey is ATFXADBXZLGFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-8-4-6-10(7-5-8)17(13,14)16-9(2)11(12)15-3/h4-7,9H,1-3H3.
What are the key properties of methyl 2-(4-methylphenyl)sulfonyloxypropanoate?
methyl 2-(4-methylphenyl)sulfonyloxypropanoate has a molecular weight of 258.29 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylphenyl)sulfonyloxypropanoate is sourced from PubChem (CID 11807357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).