3,3-difluorobutan-2-yl adamantane-1-carboxylate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

C95H136F2NO15S+ — CID 159682509

About 3,3-difluorobutan-2-yl adamantane-1-carboxylate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

3,3-difluorobutan-2-yl adamantane-1-carboxylate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 159682509) has the molecular formula C95H136F2NO15S+ and a molecular weight of 1602.19 g/mol. Its IUPAC name is 3,3-difluorobutan-2-yl adamantane-1-carboxylate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

• Compound Name: 3,3-difluorobutan-2-yl adamantane-1-carboxylate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
• PubChem CID: 159682509
• Molecular Formula: C95H136F2NO15S+
• Molecular Weight: 1602.19 g/mol
• Exact Mass: 1600.96
• IUPAC Name: 3,3-difluorobutan-2-yl adamantane-1-carboxylate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
• SMILES: CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.O=C(OCCN1CCOCC1)C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C20H32O2.C18H15S.C16H26O3.C15H22F2O2.C13H23NO3.C13H18O5/c1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15;15-13(12-4-2-1-3-5-12)17-11-8-14-6-9-16-10-7-14;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14/h12-17H,5-11H2,1-4H3;1-15H;11-12,18H,4-10H2,1-3H3;9-12H,3-8H2,1-2H3;12H,1-11H2;6-10H,4-5H2,1-3H3/q;+1
• InChIKey: MVJNYPKARXMDIK-UHFFFAOYSA-N
• XLogP: 18.93
• TPSA: 199.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1602.19
LogP ≤ 5	18.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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': 'cyclooctane_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutan-2-yl adamantane-1-carboxylate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?

The IUPAC name of 3,3-difluorobutan-2-yl adamantane-1-carboxylate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 159682509) is 3,3-difluorobutan-2-yl adamantane-1-carboxylate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium.

What is the SMILES notation for 3,3-difluorobutan-2-yl adamantane-1-carboxylate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?

The canonical SMILES for 3,3-difluorobutan-2-yl adamantane-1-carboxylate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium is CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.O=C(OCCN1CCOCC1)C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3,3-difluorobutan-2-yl adamantane-1-carboxylate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?

The InChIKey is MVJNYPKARXMDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2.C18H15S.C16H26O3.C15H22F2O2.C13H23NO3.C13H18O5/c1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15;15-13(12-4-2-1-3-5-12)17-11-8-14-6-9-16-10-7-14;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14/h12-17H,5-11H2,1-4H3;1-15H;11-12,18H,4-10H2,1-3H3;9-12H,3-8H2,1-2H3;12H,1-11H2;6-10H,4-5H2,1-3H3/q;+1;;;;.

What are the key properties of 3,3-difluorobutan-2-yl adamantane-1-carboxylate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?

3,3-difluorobutan-2-yl adamantane-1-carboxylate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1602.19 g/mol, XLogP of 18.93, 20 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-difluorobutan-2-yl adamantane-1-carboxylate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-morpholin-4-ylethyl cyclohexanecarboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 159682509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).