2-methylsulfonyl-6-(oxetan-3-yloxy)aniline

C₁₀H₁₃NO₄S — CID 102605517

About 2-methylsulfonyl-6-(oxetan-3-yloxy)aniline

2-methylsulfonyl-6-(oxetan-3-yloxy)aniline (PubChem CID 102605517) has the molecular formula C₁₀H₁₃NO₄S and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-methylsulfonyl-6-(oxetan-3-yloxy)aniline.

Molecular Properties

• Compound Name: 2-methylsulfonyl-6-(oxetan-3-yloxy)aniline
• PubChem CID: 102605517
• Molecular Formula: C₁₀H₁₃NO₄S
• Molecular Weight: 243.28 g/mol
• Exact Mass: 243.06
• IUPAC Name: 2-methylsulfonyl-6-(oxetan-3-yloxy)aniline
• SMILES: CS(=O)(=O)c1cccc(OC2COC2)c1N
• InChI: InChI=1S/C10H13NO4S/c1-16(12,13)9-4-2-3-8(10(9)11)15-7-5-14-6-7/h2-4,7H,5-6,11H2,1H3
• InChIKey: SBJOAHBDXANZSF-UHFFFAOYSA-N
• XLogP: 0.45
• TPSA: 78.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	243.28
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-6-(oxetan-3-yloxy)aniline?

The IUPAC name of 2-methylsulfonyl-6-(oxetan-3-yloxy)aniline (CID 102605517) is 2-methylsulfonyl-6-(oxetan-3-yloxy)aniline.

What is the SMILES notation for 2-methylsulfonyl-6-(oxetan-3-yloxy)aniline?

The canonical SMILES for 2-methylsulfonyl-6-(oxetan-3-yloxy)aniline is CS(=O)(=O)c1cccc(OC2COC2)c1N.

What is the InChIKey of 2-methylsulfonyl-6-(oxetan-3-yloxy)aniline?

The InChIKey is SBJOAHBDXANZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-16(12,13)9-4-2-3-8(10(9)11)15-7-5-14-6-7/h2-4,7H,5-6,11H2,1H3.

What are the key properties of 2-methylsulfonyl-6-(oxetan-3-yloxy)aniline?

2-methylsulfonyl-6-(oxetan-3-yloxy)aniline has a molecular weight of 243.28 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfonyl-6-(oxetan-3-yloxy)aniline is sourced from PubChem (CID 102605517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102605517 — identifiers, structure, computed properties (public domain)

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