[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl] 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate

C24H36F5NO6S — CID 123989538

About [1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl] 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate

[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl] 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 123989538) has the molecular formula C24H36F5NO6S and a molecular weight of 561.61 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl] 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

• Compound Name: [1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl] 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate
• PubChem CID: 123989538
• Molecular Formula: C24H36F5NO6S
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.22
• IUPAC Name: [1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl] 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate
• SMILES: CC(C)CC1(CC(OS(=O)(=O)C(F)(F)C(=O)NCC23CC4CC(CC(C4)C2)C3)C(F)(F)F)OCCCO1
• InChI: InChI=1S/C24H36F5NO6S/c1-15(2)9-22(34-4-3-5-35-22)13-19(23(25,26)27)36-37(32,33)24(28,29)20(31)30-14-21-10-16-6-17(11-21)8-18(7-16)12-21/h15-19H,3-14H2,1-2H3,(H,30,31)
• InChIKey: ZBTWAHSYMAIAMF-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl] 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate?

The IUPAC name of [1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl] 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate (CID 123989538) is [1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl] 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate.

What is the SMILES notation for [1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl] 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate?

The canonical SMILES for [1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl] 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate is CC(C)CC1(CC(OS(=O)(=O)C(F)(F)C(=O)NCC23CC4CC(CC(C4)C2)C3)C(F)(F)F)OCCCO1.

What is the InChIKey of [1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl] 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate?

The InChIKey is ZBTWAHSYMAIAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F5NO6S/c1-15(2)9-22(34-4-3-5-35-22)13-19(23(25,26)27)36-37(32,33)24(28,29)20(31)30-14-21-10-16-6-17(11-21)8-18(7-16)12-21/h15-19H,3-14H2,1-2H3,(H,30,31).

What are the key properties of [1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl] 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate?

[1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl] 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 561.61 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,1-trifluoro-3-[2-(2-methylpropyl)-1,3-dioxan-2-yl]propan-2-yl] 2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 123989538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).