[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium

C36H37F2N2O4S+ — CID 158268852

About [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium

[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium (PubChem CID 158268852) has the molecular formula C36H37F2N2O4S+ and a molecular weight of 631.77 g/mol. Its IUPAC name is [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium.

Molecular Properties

• Compound Name: [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium
• PubChem CID: 158268852
• Molecular Formula: C36H37F2N2O4S+
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.24
• IUPAC Name: [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium
• SMILES: CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)n1ccnc1)(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H22F2N2O4.C18H15S/c1-16(19,20)14(23)25-10-17-5-12-4-13(6-17)8-18(7-12,9-17)26-15(24)22-3-2-21-11-22;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h2-3,11-13H,4-10H2,1H3;1-15H/q;+1
• InChIKey: GIUBCQYTAQCMMT-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 70.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium?

The IUPAC name of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium (CID 158268852) is [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium.

What is the SMILES notation for [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium?

The canonical SMILES for [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium is CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)n1ccnc1)(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium?

The InChIKey is GIUBCQYTAQCMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O4.C18H15S/c1-16(19,20)14(23)25-10-17-5-12-4-13(6-17)8-18(7-12,9-17)26-15(24)22-3-2-21-11-22;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h2-3,11-13H,4-10H2,1H3;1-15H/q;+1.

What are the key properties of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium?

[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium has a molecular weight of 631.77 g/mol, XLogP of 8.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium is sourced from PubChem (CID 158268852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).