2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;bis(ethyl 2,2-dimethylbutanoate);[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(tetracyclo[6.2.1.13,6.02,7]dodecane)

C153H226F12O31S2 — CID 158056041

About 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;bis(ethyl 2,2-dimethylbutanoate);[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(tetracyclo[6.2.1.13,6.02,7]dodecane)

2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;bis(ethyl 2,2-dimethylbutanoate);[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(tetracyclo[6.2.1.13,6.02,7]dodecane) (PubChem CID 158056041) has the molecular formula C153H226F12O31S2 and a molecular weight of 2853.57 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;bis(ethyl 2,2-dimethylbutanoate);[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(tetracyclo[6.2.1.13,6.02,7]dodecane).

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;bis(ethyl 2,2-dimethylbutanoate);[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(tetracyclo[6.2.1.13,6.02,7]dodecane)
• PubChem CID: 158056041
• Molecular Formula: C153H226F12O31S2
• Molecular Weight: 2853.57 g/mol
• Exact Mass: 2851.54
• IUPAC Name: 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;bis(ethyl 2,2-dimethylbutanoate);[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(tetracyclo[6.2.1.13,6.02,7]dodecane)
• SMILES: C1CC2CC1C1C3CCC(C3)C21.C1CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.CCC(C)(C)C(=O)OC1COC(=O)C1.CCC(C)(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCOC(=O)C(C)(C)CC.CCOC(=O)C(C)(C)CC.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C26H29O3S.C18H25F9O4.2C16H26O3.C14H19F3O5S.C13H18O5.2C12H18.C10H16O4.2C8H16O2/c1-4-26(2,3)25(27)29-20-19-28-21-15-17-24(18-16-21)30(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-5-13(2,3)12(28)31-11-7-9(14(4,29)16(19,20)21)6-10(8-11)15(30,17(22,23)24)18(25,26)27;2*1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;2*1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7;2*1-5-8(3,4)7(9)10-6-2/h5-18H,4,19-20H2,1-3H3;9-11,29-30H,5-8H2,1-4H3;2*11-12,18H,4-10H2,1-3H3;8-11H,1-7H2,(H,19,20,21);6-10H,4-5H2,1-3H3;2*7-12H,1-6H2;7H,4-6H2,1-3H3;2*5-6H2,1-4H3/q+1;;;;;;;;;;/p-1
• InChIKey: FKBICEBPFALHTM-UHFFFAOYSA-M
• XLogP: 31.84
• TPSA: 445.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 36
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2853.57
LogP ≤ 5	31.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;bis(ethyl 2,2-dimethylbutanoate);[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(tetracyclo[6.2.1.13,6.02,7]dodecane)?

The IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;bis(ethyl 2,2-dimethylbutanoate);[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(tetracyclo[6.2.1.13,6.02,7]dodecane) (CID 158056041) is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;bis(ethyl 2,2-dimethylbutanoate);[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(tetracyclo[6.2.1.13,6.02,7]dodecane).

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;bis(ethyl 2,2-dimethylbutanoate);[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(tetracyclo[6.2.1.13,6.02,7]dodecane)?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;bis(ethyl 2,2-dimethylbutanoate);[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(tetracyclo[6.2.1.13,6.02,7]dodecane) is C1CC2CC1C1C3CCC(C3)C21.C1CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.CCC(C)(C)C(=O)OC1COC(=O)C1.CCC(C)(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCOC(=O)C(C)(C)CC.CCOC(=O)C(C)(C)CC.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;bis(ethyl 2,2-dimethylbutanoate);[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(tetracyclo[6.2.1.13,6.02,7]dodecane)?

The InChIKey is FKBICEBPFALHTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29O3S.C18H25F9O4.2C16H26O3.C14H19F3O5S.C13H18O5.2C12H18.C10H16O4.2C8H16O2/c1-4-26(2,3)25(27)29-20-19-28-21-15-17-24(18-16-21)30(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-5-13(2,3)12(28)31-11-7-9(14(4,29)16(19,20)21)6-10(8-11)15(30,17(22,23)24)18(25,26)27;2*1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;2*1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7;2*1-5-8(3,4)7(9)10-6-2/h5-18H,4,19-20H2,1-3H3;9-11,29-30H,5-8H2,1-4H3;2*11-12,18H,4-10H2,1-3H3;8-11H,1-7H2,(H,19,20,21);6-10H,4-5H2,1-3H3;2*7-12H,1-6H2;7H,4-6H2,1-3H3;2*5-6H2,1-4H3/q+1;;;;;;;;;;/p-1.

What are the key properties of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;bis(ethyl 2,2-dimethylbutanoate);[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(tetracyclo[6.2.1.13,6.02,7]dodecane)?

2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;bis(ethyl 2,2-dimethylbutanoate);[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(tetracyclo[6.2.1.13,6.02,7]dodecane) has a molecular weight of 2853.57 g/mol, XLogP of 31.84, 36 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;bis(ethyl 2,2-dimethylbutanoate);[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(tetracyclo[6.2.1.13,6.02,7]dodecane) is sourced from PubChem (CID 158056041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).