2,2-difluoro-1-imidazol-1-ylpropan-1-one;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;bis(triphenylsulfanium)

C79H90F4N2O12S2+2 — CID 157290376

About 2,2-difluoro-1-imidazol-1-ylpropan-1-one;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;bis(triphenylsulfanium)

2,2-difluoro-1-imidazol-1-ylpropan-1-one;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;bis(triphenylsulfanium) (PubChem CID 157290376) has the molecular formula C79H90F4N2O12S2+2 and a molecular weight of 1399.72 g/mol. Its IUPAC name is 2,2-difluoro-1-imidazol-1-ylpropan-1-one;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 2,2-difluoro-1-imidazol-1-ylpropan-1-one;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;bis(triphenylsulfanium)
• PubChem CID: 157290376
• Molecular Formula: C79H90F4N2O12S2+2
• Molecular Weight: 1399.72 g/mol
• Exact Mass: 1398.59
• IUPAC Name: 2,2-difluoro-1-imidazol-1-ylpropan-1-one;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;bis(triphenylsulfanium)
• SMILES: CC(F)(F)C(=O)n1ccnc1.CC1(C)OCC(COC(=O)C23CC4CC(C2)C(O)C(C4)C3)O1.CC1(C)OCC(COC(=O)C23CC4CC(C2)C(OC(=O)C(C)(F)F)C(C4)C3)O1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C20H28F2O6.2C18H15S.C17H26O5.C6H6F2N2O/c1-18(2)26-10-14(28-18)9-25-17(24)20-6-11-4-12(7-20)15(13(5-11)8-20)27-16(23)19(3,21)22;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16(2)21-9-13(22-16)8-20-15(19)17-5-10-3-11(6-17)14(18)12(4-10)7-17;1-6(7,8)5(11)10-3-2-9-4-10/h11-15H,4-10H2,1-3H3;2*1-15H;10-14,18H,3-9H2,1-2H3;2-4H,1H3/q;2*+1
• InChIKey: BASPNLVPAJTVMU-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 170.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.72
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;bis(triphenylsulfanium)?

The IUPAC name of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;bis(triphenylsulfanium) (CID 157290376) is 2,2-difluoro-1-imidazol-1-ylpropan-1-one;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;bis(triphenylsulfanium).

What is the SMILES notation for 2,2-difluoro-1-imidazol-1-ylpropan-1-one;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;bis(triphenylsulfanium)?

The canonical SMILES for 2,2-difluoro-1-imidazol-1-ylpropan-1-one;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;bis(triphenylsulfanium) is CC(F)(F)C(=O)n1ccnc1.CC1(C)OCC(COC(=O)C23CC4CC(C2)C(O)C(C4)C3)O1.CC1(C)OCC(COC(=O)C23CC4CC(C2)C(OC(=O)C(C)(F)F)C(C4)C3)O1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;bis(triphenylsulfanium)?

The InChIKey is BASPNLVPAJTVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2O6.2C18H15S.C17H26O5.C6H6F2N2O/c1-18(2)26-10-14(28-18)9-25-17(24)20-6-11-4-12(7-20)15(13(5-11)8-20)27-16(23)19(3,21)22;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16(2)21-9-13(22-16)8-20-15(19)17-5-10-3-11(6-17)14(18)12(4-10)7-17;1-6(7,8)5(11)10-3-2-9-4-10/h11-15H,4-10H2,1-3H3;2*1-15H;10-14,18H,3-9H2,1-2H3;2-4H,1H3/q;2*+1;;.

What are the key properties of 2,2-difluoro-1-imidazol-1-ylpropan-1-one;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;bis(triphenylsulfanium)?

2,2-difluoro-1-imidazol-1-ylpropan-1-one;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;bis(triphenylsulfanium) has a molecular weight of 1399.72 g/mol, XLogP of 15.69, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-1-imidazol-1-ylpropan-1-one;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;bis(triphenylsulfanium) is sourced from PubChem (CID 157290376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).