2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium

C126H138F20O25S8 — CID 158792914

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium (PubChem CID 158792914) has the molecular formula C126H138F20O25S8 and a molecular weight of 2688.96 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium.

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
• PubChem CID: 158792914
• Molecular Formula: C126H138F20O25S8
• Molecular Weight: 2688.96 g/mol
• Exact Mass: 2686.70
• IUPAC Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
• SMILES: COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.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.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1
• InChI: InChI=1S/C19H15S.2C17H21O2S.C16H17F5O5S.C16H16F3OS.2C14H17F5O5S.C13H18F2O5S/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*1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;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;17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;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;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h1-13H,14H2;2*2-3,6-9H,4-5,10-13H2,1H3;1-2,6-12,14H,3-5H2,(H,23,24,25);1-2,5-8H,3-4,9-11H2;2*7-10H,1-6H2,(H,21,22,23);8-10H,1-7H2,(H,17,18,19)/q3*+1;;+1;;;/p-4
• InChIKey: ISMRLVZRHXEMEU-UHFFFAOYSA-J
• XLogP: 26.72
• TPSA: 380.15 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 30
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2688.96
LogP ≤ 5	26.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?

The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium (CID 158792914) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium.

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium is COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.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.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?

The InChIKey is ISMRLVZRHXEMEU-UHFFFAOYSA-J. The full InChI is InChI=1S/C19H15S.2C17H21O2S.C16H17F5O5S.C16H16F3OS.2C14H17F5O5S.C13H18F2O5S/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*1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;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;17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;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;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h1-13H,14H2;2*2-3,6-9H,4-5,10-13H2,1H3;1-2,6-12,14H,3-5H2,(H,23,24,25);1-2,5-8H,3-4,9-11H2;2*7-10H,1-6H2,(H,21,22,23);8-10H,1-7H2,(H,17,18,19)/q3*+1;;+1;;;/p-4.

What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium has a molecular weight of 2688.96 g/mol, XLogP of 26.72, 30 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium is sourced from PubChem (CID 158792914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).