2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenyldibenzothiophen-5-ium;bis(triphenylsulfanium)

C107H99F15O19S6 — CID 160607065

About 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenyldibenzothiophen-5-ium;bis(triphenylsulfanium)

2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenyldibenzothiophen-5-ium;bis(triphenylsulfanium) (PubChem CID 160607065) has the molecular formula C107H99F15O19S6 and a molecular weight of 2166.32 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenyldibenzothiophen-5-ium;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenyldibenzothiophen-5-ium;bis(triphenylsulfanium)
• PubChem CID: 160607065
• Molecular Formula: C107H99F15O19S6
• Molecular Weight: 2166.32 g/mol
• Exact Mass: 2164.49
• IUPAC Name: 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenyldibenzothiophen-5-ium;bis(triphenylsulfanium)
• SMILES: O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1C2CC3CC(C2)CC1C3.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CC2CC1C1C3C=CC(C3)C21.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C13.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C23H25F5O9S.C18H13S.2C18H15S.C16H17F5O5S.C14H17F5O5S/c24-22(25,26)19(23(27,28)38(32,33)34)37-18(30)14-12-4-11-13(14)17(29)35-15(11)16(12)36-20(31)21-5-8-1-9(6-21)3-10(2-8)7-21;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-15(18,19)14(16(20,21)27(23,24)25)26-13(22)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;15-13(16,17)12(14(18,19)25(21,22)23)24-11(20)10-8-2-6-1-7(4-8)5-9(10)3-6/h8-16,19H,1-7H2,(H,32,33,34);1-13H;2*1-15H;1-2,6-12,14H,3-5H2,(H,23,24,25);6-10,12H,1-5H2,(H,21,22,23)/q;3*+1;;/p-3
• InChIKey: REZZCNDFLCSJSL-UHFFFAOYSA-K
• XLogP: 23.19
• TPSA: 303.10 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2166.32
LogP ≤ 5	23.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

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': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenyldibenzothiophen-5-ium;bis(triphenylsulfanium)?

The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenyldibenzothiophen-5-ium;bis(triphenylsulfanium) (CID 160607065) is 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenyldibenzothiophen-5-ium;bis(triphenylsulfanium).

What is the SMILES notation for 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenyldibenzothiophen-5-ium;bis(triphenylsulfanium)?

The canonical SMILES for 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenyldibenzothiophen-5-ium;bis(triphenylsulfanium) is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1C2CC3CC(C2)CC1C3.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CC2CC1C1C3C=CC(C3)C21.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C13.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenyldibenzothiophen-5-ium;bis(triphenylsulfanium)?

The InChIKey is REZZCNDFLCSJSL-UHFFFAOYSA-K. The full InChI is InChI=1S/C23H25F5O9S.C18H13S.2C18H15S.C16H17F5O5S.C14H17F5O5S/c24-22(25,26)19(23(27,28)38(32,33)34)37-18(30)14-12-4-11-13(14)17(29)35-15(11)16(12)36-20(31)21-5-8-1-9(6-21)3-10(2-8)7-21;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-15(18,19)14(16(20,21)27(23,24)25)26-13(22)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;15-13(16,17)12(14(18,19)25(21,22)23)24-11(20)10-8-2-6-1-7(4-8)5-9(10)3-6/h8-16,19H,1-7H2,(H,32,33,34);1-13H;2*1-15H;1-2,6-12,14H,3-5H2,(H,23,24,25);6-10,12H,1-5H2,(H,21,22,23)/q;3*+1;;/p-3.

What are the key properties of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenyldibenzothiophen-5-ium;bis(triphenylsulfanium)?

2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenyldibenzothiophen-5-ium;bis(triphenylsulfanium) has a molecular weight of 2166.32 g/mol, XLogP of 23.19, 21 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-2-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenyldibenzothiophen-5-ium;bis(triphenylsulfanium) is sourced from PubChem (CID 160607065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).