Butyl 2-(3-methylsulfonylphenoxy)acetate

C₁₃H₁₈O₅S — CID 54942460

About Butyl 2-(3-methylsulfonylphenoxy)acetate

Butyl 2-(3-methylsulfonylphenoxy)acetate (PubChem CID 54942460) has the molecular formula C₁₃H₁₈O₅S and a molecular weight of 286.35 g/mol. Its IUPAC name is butyl 2-(3-methylsulfonylphenoxy)acetate.

Molecular Properties

• Compound Name: Butyl 2-(3-methylsulfonylphenoxy)acetate
• PubChem CID: 54942460
• Molecular Formula: C₁₃H₁₈O₅S
• Molecular Weight: 286.35 g/mol
• Exact Mass: 286.09
• IUPAC Name: butyl 2-(3-methylsulfonylphenoxy)acetate
• SMILES: CCCCOC(=O)COc1cccc(S(C)(=O)=O)c1
• InChI: InChI=1S/C13H18O5S/c1-3-4-8-17-13(14)10-18-11-6-5-7-12(9-11)19(2,15)16/h5-7,9H,3-4,8,10H2,1-2H3
• InChIKey: NTEMWZIJJYRIJH-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	286.35
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Butyl 2-(3-methylsulfonylphenoxy)acetate?

The IUPAC name of Butyl 2-(3-methylsulfonylphenoxy)acetate (CID 54942460) is butyl 2-(3-methylsulfonylphenoxy)acetate.

What is the SMILES notation for Butyl 2-(3-methylsulfonylphenoxy)acetate?

The canonical SMILES for Butyl 2-(3-methylsulfonylphenoxy)acetate is CCCCOC(=O)COc1cccc(S(C)(=O)=O)c1.

What is the InChIKey of Butyl 2-(3-methylsulfonylphenoxy)acetate?

The InChIKey is NTEMWZIJJYRIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-3-4-8-17-13(14)10-18-11-6-5-7-12(9-11)19(2,15)16/h5-7,9H,3-4,8,10H2,1-2H3.

What are the key properties of Butyl 2-(3-methylsulfonylphenoxy)acetate?

Butyl 2-(3-methylsulfonylphenoxy)acetate has a molecular weight of 286.35 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Butyl 2-(3-methylsulfonylphenoxy)acetate is sourced from PubChem (CID 54942460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54942460 — identifiers, structure, computed properties (public domain)

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