[3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate

C₁₂H₁₈FNO₄S — CID 154937629

About [3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate

[3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate (PubChem CID 154937629) has the molecular formula C₁₂H₁₈FNO₄S and a molecular weight of 291.34 g/mol. Its IUPAC name is [3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate.

Molecular Properties

• Compound Name: [3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate
• PubChem CID: 154937629
• Molecular Formula: C₁₂H₁₈FNO₄S
• Molecular Weight: 291.34 g/mol
• Exact Mass: 291.09
• IUPAC Name: [3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate
• SMILES: CC(C)(CCOS(=O)(=O)c1ccc(F)cc1)OCN
• InChI: InChI=1S/C12H18FNO4S/c1-12(2,17-9-14)7-8-18-19(15,16)11-5-3-10(13)4-6-11/h3-6H,7-9,14H2,1-2H3
• InChIKey: BPLVHKZYNFEBKI-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 78.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	291.34
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate?

The IUPAC name of [3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate (CID 154937629) is [3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate.

What is the SMILES notation for [3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate?

The canonical SMILES for [3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate is CC(C)(CCOS(=O)(=O)c1ccc(F)cc1)OCN.

What is the InChIKey of [3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate?

The InChIKey is BPLVHKZYNFEBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO4S/c1-12(2,17-9-14)7-8-18-19(15,16)11-5-3-10(13)4-6-11/h3-6H,7-9,14H2,1-2H3.

What are the key properties of [3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate?

[3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate has a molecular weight of 291.34 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 154937629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154937629 — identifiers, structure, computed properties (public domain)

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