bis(2-(adamantane-1-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;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenyl-9H-thioxanthen-10-ium

C99H89F15O16S7 — CID 158155821

About bis(2-(adamantane-1-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;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenyl-9H-thioxanthen-10-ium

bis(2-(adamantane-1-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;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenyl-9H-thioxanthen-10-ium (PubChem CID 158155821) has the molecular formula C99H89F15O16S7 and a molecular weight of 2044.22 g/mol. Its IUPAC name is bis(2-(adamantane-1-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;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenyl-9H-thioxanthen-10-ium.

Molecular Properties

• Compound Name: bis(2-(adamantane-1-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;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenyl-9H-thioxanthen-10-ium
• PubChem CID: 158155821
• Molecular Formula: C99H89F15O16S7
• Molecular Weight: 2044.22 g/mol
• Exact Mass: 2042.40
• IUPAC Name: bis(2-(adamantane-1-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;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenyl-9H-thioxanthen-10-ium
• SMILES: O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CC2CC1C1C3C=CC(C3)C21.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1
• InChI: InChI=1S/C19H15S.C18H13OS.C18H13S2.C16H17F5O5S.2C14H17F5O5S/c1-2-10-17(11-3-1)20-18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20;2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;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;2*15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12/h1-13H,14H2;2*1-13H;1-2,6-12,14H,3-5H2,(H,23,24,25);2*7-10H,1-6H2,(H,21,22,23)/q3*+1;;;/p-3
• InChIKey: FVRBNFSBHABGJS-UHFFFAOYSA-K
• XLogP: 23.14
• TPSA: 259.73 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2044.22
LogP ≤ 5	23.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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 bis(2-(adamantane-1-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;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenyl-9H-thioxanthen-10-ium?

The IUPAC name of bis(2-(adamantane-1-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;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenyl-9H-thioxanthen-10-ium (CID 158155821) is bis(2-(adamantane-1-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;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenyl-9H-thioxanthen-10-ium.

What is the SMILES notation for bis(2-(adamantane-1-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;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenyl-9H-thioxanthen-10-ium?

The canonical SMILES for bis(2-(adamantane-1-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;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenyl-9H-thioxanthen-10-ium is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CC2CC1C1C3C=CC(C3)C21.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.

What is the InChIKey of bis(2-(adamantane-1-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;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenyl-9H-thioxanthen-10-ium?

The InChIKey is FVRBNFSBHABGJS-UHFFFAOYSA-K. The full InChI is InChI=1S/C19H15S.C18H13OS.C18H13S2.C16H17F5O5S.2C14H17F5O5S/c1-2-10-17(11-3-1)20-18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20;2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;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;2*15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12/h1-13H,14H2;2*1-13H;1-2,6-12,14H,3-5H2,(H,23,24,25);2*7-10H,1-6H2,(H,21,22,23)/q3*+1;;;/p-3.

What are the key properties of bis(2-(adamantane-1-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;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenyl-9H-thioxanthen-10-ium?

bis(2-(adamantane-1-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;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenyl-9H-thioxanthen-10-ium has a molecular weight of 2044.22 g/mol, XLogP of 23.14, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(adamantane-1-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;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenyl-9H-thioxanthen-10-ium is sourced from PubChem (CID 158155821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).