1-adamantylmethyl 2,2-difluoropropanoate;1-O-butyl 7-O-(2-methylpropyl) 6-ethyl-2,2,6-trimethylheptanedioate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)

C185H249F11O26S4+2 — CID 161130041

About 1-adamantylmethyl 2,2-difluoropropanoate;1-O-butyl 7-O-(2-methylpropyl) 6-ethyl-2,2,6-trimethylheptanedioate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)

1-adamantylmethyl 2,2-difluoropropanoate;1-O-butyl 7-O-(2-methylpropyl) 6-ethyl-2,2,6-trimethylheptanedioate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium) (PubChem CID 161130041) has the molecular formula C185H249F11O26S4+2 and a molecular weight of 3226.25 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoropropanoate;1-O-butyl 7-O-(2-methylpropyl) 6-ethyl-2,2,6-trimethylheptanedioate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 1-adamantylmethyl 2,2-difluoropropanoate;1-O-butyl 7-O-(2-methylpropyl) 6-ethyl-2,2,6-trimethylheptanedioate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)
• PubChem CID: 161130041
• Molecular Formula: C185H249F11O26S4+2
• Molecular Weight: 3226.25 g/mol
• Exact Mass: 3223.69
• IUPAC Name: 1-adamantylmethyl 2,2-difluoropropanoate;1-O-butyl 7-O-(2-methylpropyl) 6-ethyl-2,2,6-trimethylheptanedioate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)
• SMILES: CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3)C(=O)OC1CCOC1=O)C(=O)OC1(C(C)C)CCCC1)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC12CC3CC(CC(C3)C1)C2.CCCCOC(=O)C(C)(C)CCCC(C)(CC)C(=O)OCC(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C77H118O17.C22H23S.C20H38O4.2C18H15S.C14H20F2O2.C12H20.C4HF9O3S/c1-12-70(8,67(84)94-77(48(4)5)56-35-49-31-50(37-56)38-57(77)36-49)21-16-26-73(11,68(85)93-76(47(2)3)28-13-14-29-76)27-18-25-72(10,66(83)90-58-19-30-87-63(58)80)24-17-23-71(9,65(82)88-45-60(78)91-61-54-33-51-34-55(40-54)62(79)89-59(61)39-51)22-15-20-69(6,7)64(81)92-75-43-52-32-53(44-75)42-74(86,41-52)46-75;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-8-10-14-23-17(21)19(5,6)12-11-13-20(7,9-2)18(22)24-15-16(3)4;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-2-12-6-9-3-10(7-12)5-11(4-9)8-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h47-59,61,86H,12-46H2,1-11H3;4-17H,1-3H3;16H,8-15H2,1-7H3;2*1-15H;9-11H,2-8H2,1H3;9-11H,2-8H2,1H3;(H,14,15,16)/q;+1;;2*+1;;;/p-1
• InChIKey: UMBGBJNXKDNQOW-UHFFFAOYSA-M
• XLogP: 44.09
• TPSA: 366.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 59
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3226.25
LogP ≤ 5	44.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;1-O-butyl 7-O-(2-methylpropyl) 6-ethyl-2,2,6-trimethylheptanedioate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)?

The IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;1-O-butyl 7-O-(2-methylpropyl) 6-ethyl-2,2,6-trimethylheptanedioate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium) (CID 161130041) is 1-adamantylmethyl 2,2-difluoropropanoate;1-O-butyl 7-O-(2-methylpropyl) 6-ethyl-2,2,6-trimethylheptanedioate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium).

What is the SMILES notation for 1-adamantylmethyl 2,2-difluoropropanoate;1-O-butyl 7-O-(2-methylpropyl) 6-ethyl-2,2,6-trimethylheptanedioate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)?

The canonical SMILES for 1-adamantylmethyl 2,2-difluoropropanoate;1-O-butyl 7-O-(2-methylpropyl) 6-ethyl-2,2,6-trimethylheptanedioate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium) is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3)C(=O)OC1CCOC1=O)C(=O)OC1(C(C)C)CCCC1)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC12CC3CC(CC(C3)C1)C2.CCCCOC(=O)C(C)(C)CCCC(C)(CC)C(=O)OCC(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-adamantylmethyl 2,2-difluoropropanoate;1-O-butyl 7-O-(2-methylpropyl) 6-ethyl-2,2,6-trimethylheptanedioate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)?

The InChIKey is UMBGBJNXKDNQOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C77H118O17.C22H23S.C20H38O4.2C18H15S.C14H20F2O2.C12H20.C4HF9O3S/c1-12-70(8,67(84)94-77(48(4)5)56-35-49-31-50(37-56)38-57(77)36-49)21-16-26-73(11,68(85)93-76(47(2)3)28-13-14-29-76)27-18-25-72(10,66(83)90-58-19-30-87-63(58)80)24-17-23-71(9,65(82)88-45-60(78)91-61-54-33-51-34-55(40-54)62(79)89-59(61)39-51)22-15-20-69(6,7)64(81)92-75-43-52-32-53(44-75)42-74(86,41-52)46-75;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-8-10-14-23-17(21)19(5,6)12-11-13-20(7,9-2)18(22)24-15-16(3)4;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-2-12-6-9-3-10(7-12)5-11(4-9)8-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h47-59,61,86H,12-46H2,1-11H3;4-17H,1-3H3;16H,8-15H2,1-7H3;2*1-15H;9-11H,2-8H2,1H3;9-11H,2-8H2,1H3;(H,14,15,16)/q;+1;;2*+1;;;/p-1.

What are the key properties of 1-adamantylmethyl 2,2-difluoropropanoate;1-O-butyl 7-O-(2-methylpropyl) 6-ethyl-2,2,6-trimethylheptanedioate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)?

1-adamantylmethyl 2,2-difluoropropanoate;1-O-butyl 7-O-(2-methylpropyl) 6-ethyl-2,2,6-trimethylheptanedioate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium) has a molecular weight of 3226.25 g/mol, XLogP of 44.09, 59 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantylmethyl 2,2-difluoropropanoate;1-O-butyl 7-O-(2-methylpropyl) 6-ethyl-2,2,6-trimethylheptanedioate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 161130041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).