2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane;1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;bis(triphenylsulfanium)

C89H100F9O11S5+ — CID 157216790

About 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane;1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;bis(triphenylsulfanium)

2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane;1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;bis(triphenylsulfanium) (PubChem CID 157216790) has the molecular formula C89H100F9O11S5+ and a molecular weight of 1677.08 g/mol. Its IUPAC name is 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane;1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane;1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;bis(triphenylsulfanium)
• PubChem CID: 157216790
• Molecular Formula: C89H100F9O11S5+
• Molecular Weight: 1677.08 g/mol
• Exact Mass: 1675.57
• IUPAC Name: 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane;1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;bis(triphenylsulfanium)
• SMILES: CC(F)(F)C(F)(F)C1CC2CCC1C2.CC12CCC(C(=O)OCC(F)C(F)(F)S(=O)(=O)[O-])(OC1=O)C2(C)C.CCCCOc1ccc([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
• InChI: InChI=1S/C18H23OS.2C18H15S.C13H17F3O7S.C12H18F2O3S.C10H14F4/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;2*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)11(3)4-5-12(10,23-8(11)17)9(18)22-6-7(14)13(15,16)24(19,20)21;13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-9(11,12)10(13,14)8-5-6-2-3-7(8)4-6/h4-5,8-11H,2-3,6-7,12-14H2,1H3;2*1-15H;7H,4-6H2,1-3H3,(H,19,20,21);8-10H,1-7H2,(H,15,16,17);6-8H,2-5H2,1H3/q3*+1;;;/p-2
• InChIKey: ASMZFGDYAVPJAO-UHFFFAOYSA-L
• XLogP: 21.93
• TPSA: 176.23 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1677.08
LogP ≤ 5	21.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane;1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;bis(triphenylsulfanium)?

The IUPAC name of 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane;1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;bis(triphenylsulfanium) (CID 157216790) is 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane;1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;bis(triphenylsulfanium).

What is the SMILES notation for 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane;1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;bis(triphenylsulfanium)?

The canonical SMILES for 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane;1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;bis(triphenylsulfanium) is CC(F)(F)C(F)(F)C1CC2CCC1C2.CC12CCC(C(=O)OCC(F)C(F)(F)S(=O)(=O)[O-])(OC1=O)C2(C)C.CCCCOc1ccc([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.

What is the InChIKey of 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane;1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;bis(triphenylsulfanium)?

The InChIKey is ASMZFGDYAVPJAO-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H23OS.2C18H15S.C13H17F3O7S.C12H18F2O3S.C10H14F4/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;2*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)11(3)4-5-12(10,23-8(11)17)9(18)22-6-7(14)13(15,16)24(19,20)21;13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-9(11,12)10(13,14)8-5-6-2-3-7(8)4-6/h4-5,8-11H,2-3,6-7,12-14H2,1H3;2*1-15H;7H,4-6H2,1-3H3,(H,19,20,21);8-10H,1-7H2,(H,15,16,17);6-8H,2-5H2,1H3/q3*+1;;;/p-2.

What are the key properties of 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane;1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;bis(triphenylsulfanium)?

2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane;1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;bis(triphenylsulfanium) has a molecular weight of 1677.08 g/mol, XLogP of 21.93, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoropropyl)bicyclo[2.2.1]heptane;1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 157216790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).