methyl 2-acetamido-3-(4-methylphenyl)sulfonyloxypropanoate

C13H17NO6S — CID 563030

IUPACmethyl 2-acetamido-3-(4-methylphenyl)sulfonyloxypropanoate
SMILESCOC(=O)C(COS(=O)(=O)c1ccc(C)cc1)NC(C)=O
InChIInChI=1S/C13H17NO6S/c1-9-4-6-11(7-5-9)21(17,18)20-8-12(13(16)19-3)14-10(2)15/h4-7,12H,8H2,1-3H3,(H,14,15)
InChIKeyVEOFZGFMOUKNPE-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.38
Rot. Bonds6

About methyl 2-acetamido-3-(4-methylphenyl)sulfonyloxypropanoate

methyl 2-acetamido-3-(4-methylphenyl)sulfonyloxypropanoate (PubChem CID 563030) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is methyl 2-acetamido-3-(4-methylphenyl)sulfonyloxypropanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(4-methylphenyl)sulfonyloxypropanoate
PubChem CID563030
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Namemethyl 2-acetamido-3-(4-methylphenyl)sulfonyloxypropanoate
SMILESCOC(=O)C(COS(=O)(=O)c1ccc(C)cc1)NC(C)=O
InChIInChI=1S/C13H17NO6S/c1-9-4-6-11(7-5-9)21(17,18)20-8-12(13(16)19-3)14-10(2)15/h4-7,12H,8H2,1-3H3,(H,14,15)
InChIKeyVEOFZGFMOUKNPE-UHFFFAOYSA-N
XLogP0.38
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-acetamido-3-(4-methylphenyl)sulfonyloxypropanoate?
The IUPAC name of methyl 2-acetamido-3-(4-methylphenyl)sulfonyloxypropanoate (CID 563030) is methyl 2-acetamido-3-(4-methylphenyl)sulfonyloxypropanoate.
What is the SMILES notation for methyl 2-acetamido-3-(4-methylphenyl)sulfonyloxypropanoate?
The canonical SMILES for methyl 2-acetamido-3-(4-methylphenyl)sulfonyloxypropanoate is COC(=O)C(COS(=O)(=O)c1ccc(C)cc1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(4-methylphenyl)sulfonyloxypropanoate?
The InChIKey is VEOFZGFMOUKNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-9-4-6-11(7-5-9)21(17,18)20-8-12(13(16)19-3)14-10(2)15/h4-7,12H,8H2,1-3H3,(H,14,15).
What are the key properties of methyl 2-acetamido-3-(4-methylphenyl)sulfonyloxypropanoate?
methyl 2-acetamido-3-(4-methylphenyl)sulfonyloxypropanoate has a molecular weight of 315.35 g/mol, XLogP of 0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(4-methylphenyl)sulfonyloxypropanoate is sourced from PubChem (CID 563030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).