1-Adamantylmethyl tosylate

C₁₈H₂₄O₃S — CID 2802936

About 1-Adamantylmethyl tosylate

1-Adamantylmethyl tosylate (PubChem CID 2802936) has the molecular formula C₁₈H₂₄O₃S and a molecular weight of 320.45 g/mol. Its IUPAC name is 1-adamantylmethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 1-Adamantylmethyl tosylate
• PubChem CID: 2802936
• Molecular Formula: C₁₈H₂₄O₃S
• Molecular Weight: 320.45 g/mol
• Exact Mass: 320.14
• IUPAC Name: 1-adamantylmethyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCC23CC4CC(CC(C4)C2)C3)cc1
• InChI: InChI=1S/C18H24O3S/c1-13-2-4-17(5-3-13)22(19,20)21-12-18-9-14-6-15(10-18)8-16(7-14)11-18/h2-5,14-16H,6-12H2,1H3
• InChIKey: SNDZRLLCQXBCQD-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.45
LogP ≤ 5	3.92
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 1-Adamantylmethyl tosylate?

The IUPAC name of 1-Adamantylmethyl tosylate (CID 2802936) is 1-adamantylmethyl 4-methylbenzenesulfonate.

What is the SMILES notation for 1-Adamantylmethyl tosylate?

The canonical SMILES for 1-Adamantylmethyl tosylate is Cc1ccc(S(=O)(=O)OCC23CC4CC(CC(C4)C2)C3)cc1.

What is the InChIKey of 1-Adamantylmethyl tosylate?

The InChIKey is SNDZRLLCQXBCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3S/c1-13-2-4-17(5-3-13)22(19,20)21-12-18-9-14-6-15(10-18)8-16(7-14)11-18/h2-5,14-16H,6-12H2,1H3.

What are the key properties of 1-Adamantylmethyl tosylate?

1-Adamantylmethyl tosylate has a molecular weight of 320.45 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-Adamantylmethyl tosylate is sourced from PubChem (CID 2802936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2802936 — identifiers, structure, computed properties (public domain)

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