1-adamantylmethyl 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;pentakis(triphenylsulfanium)

C164H179F20N2O10S9+5 — CID 160943791

About 1-adamantylmethyl 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;pentakis(triphenylsulfanium)

1-adamantylmethyl 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;pentakis(triphenylsulfanium) (PubChem CID 160943791) has the molecular formula C164H179F20N2O10S9+5 and a molecular weight of 3006.80 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;pentakis(triphenylsulfanium).

Molecular Properties

• Compound Name: 1-adamantylmethyl 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;pentakis(triphenylsulfanium)
• PubChem CID: 160943791
• Molecular Formula: C164H179F20N2O10S9+5
• Molecular Weight: 3006.80 g/mol
• Exact Mass: 3004.07
• IUPAC Name: 1-adamantylmethyl 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;pentakis(triphenylsulfanium)
• SMILES: 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(F)(F)C(F)(F)S(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.O=S1(=O)NS(=O)(=O)C(F)(F)C(F)(F)C1(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C28H38F6O2S.5C18H15S.C16H26.C14H20F2O2.C13H19F6NO2S.C3HF6NO4S2/c1-26(29,30)27(31,32)28(33,34)37(35,36)25-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(25)21-15-9-4-10-16-21;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;1-13(15,16)12(17)18-8-14-5-9-2-10(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;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h17-21H,2-16H2,1H3;5*1-15H;8-12H,1-7H3;9-11H,2-8H2,1H3;9-10H,2-8H2,1H3;10H/q;5*+1
• InChIKey: SUVRNOQEJAQZSZ-UHFFFAOYSA-N
• XLogP: 45.94
• TPSA: 178.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3006.80
LogP ≤ 5	45.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;pentakis(triphenylsulfanium)?

The IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;pentakis(triphenylsulfanium) (CID 160943791) is 1-adamantylmethyl 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;pentakis(triphenylsulfanium).

What is the SMILES notation for 1-adamantylmethyl 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;pentakis(triphenylsulfanium)?

The canonical SMILES for 1-adamantylmethyl 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;pentakis(triphenylsulfanium) is 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(F)(F)C(F)(F)S(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.O=S1(=O)NS(=O)(=O)C(F)(F)C(F)(F)C1(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-adamantylmethyl 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;pentakis(triphenylsulfanium)?

The InChIKey is SUVRNOQEJAQZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F6O2S.5C18H15S.C16H26.C14H20F2O2.C13H19F6NO2S.C3HF6NO4S2/c1-26(29,30)27(31,32)28(33,34)37(35,36)25-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(25)21-15-9-4-10-16-21;5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;1-13(15,16)12(17)18-8-14-5-9-2-10(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;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h17-21H,2-16H2,1H3;5*1-15H;8-12H,1-7H3;9-11H,2-8H2,1H3;9-10H,2-8H2,1H3;10H/q;5*+1;;;;.

What are the key properties of 1-adamantylmethyl 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;pentakis(triphenylsulfanium)?

1-adamantylmethyl 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;pentakis(triphenylsulfanium) has a molecular weight of 3006.80 g/mol, XLogP of 45.94, 32 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantylmethyl 2,2-difluoropropanoate;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;pentakis(triphenylsulfanium) is sourced from PubChem (CID 160943791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).