2-(1-adamantyloxy)-2-oxoethanesulfonate;[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium;[2-oxo-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethyl] 2-methylprop-2-enoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane

C105H85BF26O20S6 — CID 158329395

About 2-(1-adamantyloxy)-2-oxoethanesulfonate;[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium;[2-oxo-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethyl] 2-methylprop-2-enoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane

2-(1-adamantyloxy)-2-oxoethanesulfonate;[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium;[2-oxo-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethyl] 2-methylprop-2-enoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane (PubChem CID 158329395) has the molecular formula C105H85BF26O20S6 and a molecular weight of 2363.98 g/mol. Its IUPAC name is 2-(1-adamantyloxy)-2-oxoethanesulfonate;[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium;[2-oxo-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethyl] 2-methylprop-2-enoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane.

Molecular Properties

• Compound Name: 2-(1-adamantyloxy)-2-oxoethanesulfonate;[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium;[2-oxo-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethyl] 2-methylprop-2-enoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane
• PubChem CID: 158329395
• Molecular Formula: C105H85BF26O20S6
• Molecular Weight: 2363.98 g/mol
• Exact Mass: 2362.36
• IUPAC Name: 2-(1-adamantyloxy)-2-oxoethanesulfonate;[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium;[2-oxo-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethyl] 2-methylprop-2-enoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane
• SMILES: C=C(C)C(=O)OCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.C=C(C)C(=O)OCC(=O)Oc1ccc([S+]2CCCC2)cc1.C=C(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CS(=O)(=O)[C-](CC(F)(F)F)S(=O)(=O)C(F)(F)F.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.O=C(CS(=O)(=O)[O-])OC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C24BF20.C24H21O4S.C24H23O3S.C16H19O4S.C12H18O5S.C5H5F6O4S2/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-18(2)24(26)27-17-23(25)28-19-13-15-22(16-14-19)29(20-9-5-3-6-10-20)21-11-7-4-8-12-21;1-19(2)24(25)27-18-17-26-20-13-15-23(16-14-20)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22;1-12(2)16(18)19-11-15(17)20-13-5-7-14(8-6-13)21-9-3-4-10-21;13-11(7-18(14,15)16)17-12-4-8-1-9(5-12)3-10(2-8)6-12;1-16(12,13)3(2-4(6,7)8)17(14,15)5(9,10)11/h;3-16H,1,17H2,2H3;3-16H,1,17-18H2,2H3;5-8H,1,3-4,9-11H2,2H3;8-10H,1-7H2,(H,14,15,16);2H2,1H3/q-1;3*+1;;-1/p-1
• InChIKey: GPUXDAPTLQVAHQ-UHFFFAOYSA-M
• XLogP: 20.87
• TPSA: 292.51 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2363.98
LogP ≤ 5	20.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyloxy)-2-oxoethanesulfonate;[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium;[2-oxo-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethyl] 2-methylprop-2-enoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane?

The IUPAC name of 2-(1-adamantyloxy)-2-oxoethanesulfonate;[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium;[2-oxo-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethyl] 2-methylprop-2-enoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane (CID 158329395) is 2-(1-adamantyloxy)-2-oxoethanesulfonate;[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium;[2-oxo-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethyl] 2-methylprop-2-enoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane.

What is the SMILES notation for 2-(1-adamantyloxy)-2-oxoethanesulfonate;[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium;[2-oxo-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethyl] 2-methylprop-2-enoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane?

The canonical SMILES for 2-(1-adamantyloxy)-2-oxoethanesulfonate;[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium;[2-oxo-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethyl] 2-methylprop-2-enoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane is C=C(C)C(=O)OCC(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.C=C(C)C(=O)OCC(=O)Oc1ccc([S+]2CCCC2)cc1.C=C(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CS(=O)(=O)[C-](CC(F)(F)F)S(=O)(=O)C(F)(F)F.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.O=C(CS(=O)(=O)[O-])OC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 2-(1-adamantyloxy)-2-oxoethanesulfonate;[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium;[2-oxo-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethyl] 2-methylprop-2-enoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane?

The InChIKey is GPUXDAPTLQVAHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24BF20.C24H21O4S.C24H23O3S.C16H19O4S.C12H18O5S.C5H5F6O4S2/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-18(2)24(26)27-17-23(25)28-19-13-15-22(16-14-19)29(20-9-5-3-6-10-20)21-11-7-4-8-12-21;1-19(2)24(25)27-18-17-26-20-13-15-23(16-14-20)28(21-9-5-3-6-10-21)22-11-7-4-8-12-22;1-12(2)16(18)19-11-15(17)20-13-5-7-14(8-6-13)21-9-3-4-10-21;13-11(7-18(14,15)16)17-12-4-8-1-9(5-12)3-10(2-8)6-12;1-16(12,13)3(2-4(6,7)8)17(14,15)5(9,10)11/h;3-16H,1,17H2,2H3;3-16H,1,17-18H2,2H3;5-8H,1,3-4,9-11H2,2H3;8-10H,1-7H2,(H,14,15,16);2H2,1H3/q-1;3*+1;;-1/p-1.

What are the key properties of 2-(1-adamantyloxy)-2-oxoethanesulfonate;[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium;[2-oxo-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethyl] 2-methylprop-2-enoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane?

2-(1-adamantyloxy)-2-oxoethanesulfonate;[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium;[2-oxo-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethyl] 2-methylprop-2-enoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane has a molecular weight of 2363.98 g/mol, XLogP of 20.87, 30 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyloxy)-2-oxoethanesulfonate;[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium;[2-oxo-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethyl] 2-methylprop-2-enoate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane is sourced from PubChem (CID 158329395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).