Adamantyl tosylate

C₁₇H₂₂O₃S — CID 4533354

About Adamantyl tosylate

Adamantyl tosylate (PubChem CID 4533354) has the molecular formula C₁₇H₂₂O₃S and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-adamantyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: Adamantyl tosylate
• PubChem CID: 4533354
• Molecular Formula: C₁₇H₂₂O₃S
• Molecular Weight: 306.43 g/mol
• Exact Mass: 306.13
• IUPAC Name: 1-adamantyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC23CC4CC(CC(C4)C2)C3)cc1
• InChI: InChI=1S/C17H22O3S/c1-12-2-4-16(5-3-12)21(18,19)20-17-9-13-6-14(10-17)8-15(7-13)11-17/h2-5,13-15H,6-11H2,1H3
• InChIKey: NXWLBPXMYIJVPC-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.43
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Adamantyl tosylate?

The IUPAC name of Adamantyl tosylate (CID 4533354) is 1-adamantyl 4-methylbenzenesulfonate.

What is the SMILES notation for Adamantyl tosylate?

The canonical SMILES for Adamantyl tosylate is Cc1ccc(S(=O)(=O)OC23CC4CC(CC(C4)C2)C3)cc1.

What is the InChIKey of Adamantyl tosylate?

The InChIKey is NXWLBPXMYIJVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c1-12-2-4-16(5-3-12)21(18,19)20-17-9-13-6-14(10-17)8-15(7-13)11-17/h2-5,13-15H,6-11H2,1H3.

What are the key properties of Adamantyl tosylate?

Adamantyl tosylate has a molecular weight of 306.43 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Adamantyl tosylate is sourced from PubChem (CID 4533354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4533354 — identifiers, structure, computed properties (public domain)

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