1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(4-oxo-1H-pyridin-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

C69H83F2NO15S2 — CID 159004225

About 1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(4-oxo-1H-pyridin-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(4-oxo-1H-pyridin-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 159004225) has the molecular formula C69H83F2NO15S2 and a molecular weight of 1268.54 g/mol. Its IUPAC name is 1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(4-oxo-1H-pyridin-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

• Compound Name: 1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(4-oxo-1H-pyridin-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
• PubChem CID: 159004225
• Molecular Formula: C69H83F2NO15S2
• Molecular Weight: 1268.54 g/mol
• Exact Mass: 1267.52
• IUPAC Name: 1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(4-oxo-1H-pyridin-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
• SMILES: CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1Cc2cccc3cccc1c23.CCC(C)(C)C(=O)Oc1cc(=O)cc[nH]1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H20O2.C18H15S.C13H18O5.C11H15NO3.C9H16F2O5S/c1-4-18(2,3)17(19)20-15-11-13-9-5-7-12-8-6-10-14(15)16(12)13;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-11(2,3)10(14)15-9-7-8(13)5-6-12-9;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h5-10,15H,4,11H2,1-3H3;1-15H;6-10H,4-5H2,1-3H3;5-7H,4H2,1-3H3,(H,12,13);6H,5H2,1-4H3,(H,13,14,15)/q;+1;;;/p-1
• InChIKey: JRSHBSSHKWHRCH-UHFFFAOYSA-M
• XLogP: 13.45
• TPSA: 230.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.54
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(4-oxo-1H-pyridin-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?

The IUPAC name of 1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(4-oxo-1H-pyridin-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 159004225) is 1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(4-oxo-1H-pyridin-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium.

What is the SMILES notation for 1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(4-oxo-1H-pyridin-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?

The canonical SMILES for 1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(4-oxo-1H-pyridin-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium is CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1Cc2cccc3cccc1c23.CCC(C)(C)C(=O)Oc1cc(=O)cc[nH]1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(4-oxo-1H-pyridin-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?

The InChIKey is JRSHBSSHKWHRCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20O2.C18H15S.C13H18O5.C11H15NO3.C9H16F2O5S/c1-4-18(2,3)17(19)20-15-11-13-9-5-7-12-8-6-10-14(15)16(12)13;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-11(2,3)10(14)15-9-7-8(13)5-6-12-9;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h5-10,15H,4,11H2,1-3H3;1-15H;6-10H,4-5H2,1-3H3;5-7H,4H2,1-3H3,(H,12,13);6H,5H2,1-4H3,(H,13,14,15)/q;+1;;;/p-1.

What are the key properties of 1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(4-oxo-1H-pyridin-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?

1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(4-oxo-1H-pyridin-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1268.54 g/mol, XLogP of 13.45, 17 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(4-oxo-1H-pyridin-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 159004225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).