2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;tris(triphenylsulfanium)

C170H192F19NO16S7+4 — CID 159013096

About 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;tris(triphenylsulfanium)

2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;tris(triphenylsulfanium) (PubChem CID 159013096) has the molecular formula C170H192F19NO16S7+4 and a molecular weight of 3090.83 g/mol. Its IUPAC name is 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;tris(triphenylsulfanium)
• PubChem CID: 159013096
• Molecular Formula: C170H192F19NO16S7+4
• Molecular Weight: 3090.83 g/mol
• Exact Mass: 3088.20
• IUPAC Name: 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;tris(triphenylsulfanium)
• SMILES: CC(F)(F)C(=O)OCC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C19H17OS.3C18H15S.C15H19F5O2.C15H17OS.C14H18F2O3.2C14H20F2O2.C13H19F6NO2S.C12H18F2O3S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(16,17)11(15(18,19)20)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;1-16-14-8-9-15(17-10-4-5-11-17)13-7-3-2-6-12(13)14;1-13(15,16)12(18)19-7-14-4-8-2-9(5-14)11(17)10(3-8)6-14;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20;13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h2-15H,1H3;3*1-15H;8-11H,2-7H2,1H3;2-3,6-9H,4-5,10-11H2,1H3;8-10H,2-7H2,1H3;2*9-11H,2-8H2,1H3;9-10H,2-8H2,1H3;8-10H,1-7H2,(H,15,16,17)/q4*+1;;+1;;;;;/p-1
• InChIKey: JSTBUJWKXWKTEZ-UHFFFAOYSA-M
• XLogP: 42.91
• TPSA: 235.31 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3090.83
LogP ≤ 5	42.91
H-Bond Donors ≤ 5	0
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;tris(triphenylsulfanium)?

The IUPAC name of 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;tris(triphenylsulfanium) (CID 159013096) is 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;tris(triphenylsulfanium).

What is the SMILES notation for 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;tris(triphenylsulfanium)?

The canonical SMILES for 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;tris(triphenylsulfanium) is CC(F)(F)C(=O)OCC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;tris(triphenylsulfanium)?

The InChIKey is JSTBUJWKXWKTEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17OS.3C18H15S.C15H19F5O2.C15H17OS.C14H18F2O3.2C14H20F2O2.C13H19F6NO2S.C12H18F2O3S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(16,17)11(15(18,19)20)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;1-16-14-8-9-15(17-10-4-5-11-17)13-7-3-2-6-12(13)14;1-13(15,16)12(18)19-7-14-4-8-2-9(5-14)11(17)10(3-8)6-14;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20;13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h2-15H,1H3;3*1-15H;8-11H,2-7H2,1H3;2-3,6-9H,4-5,10-11H2,1H3;8-10H,2-7H2,1H3;2*9-11H,2-8H2,1H3;9-10H,2-8H2,1H3;8-10H,1-7H2,(H,15,16,17)/q4*+1;;+1;;;;;/p-1.

What are the key properties of 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;tris(triphenylsulfanium)?

2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;tris(triphenylsulfanium) has a molecular weight of 3090.83 g/mol, XLogP of 42.91, 34 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;2,2-difluoropropyl adamantane-1-carboxylate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;(4-methoxyphenyl)-diphenylsulfanium;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;tris(triphenylsulfanium) is sourced from PubChem (CID 159013096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).