2-[4-[[4-(adamantane-1-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate

C116H130F6O24S6 — CID 159921896

About 2-[4-[[4-(adamantane-1-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate

2-[4-[[4-(adamantane-1-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate (PubChem CID 159921896) has the molecular formula C116H130F6O24S6 and a molecular weight of 2214.68 g/mol. Its IUPAC name is 2-[4-[[4-(adamantane-1-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[4-[[4-(adamantane-1-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate
• PubChem CID: 159921896
• Molecular Formula: C116H130F6O24S6
• Molecular Weight: 2214.68 g/mol
• Exact Mass: 2212.72
• IUPAC Name: 2-[4-[[4-(adamantane-1-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate
• SMILES: CC(Oc1ccc([S+](c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc2)c2ccc(C3(C)COC(C)(C)CO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(OC(=O)C3CC4CC3C3C5CCC(C5)C43)cc2)c2ccc(C3(C)COC(C)(C)CO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(OC(=O)C3CC4CCC3C4)cc2)c2ccc(C3(C)COC(C)(C)CO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-]
• InChI: InChI=1S/C41H46F2O8S2.C39H44F2O8S2.C36H40F2O8S2/c1-24(41(42,43)53(45,46)47)50-29-9-15-32(16-10-29)52(31-13-7-28(8-14-31)40(4)23-48-39(2,3)22-49-40)33-17-11-30(12-18-33)51-38(44)35-21-27-20-34(35)37-26-6-5-25(19-26)36(27)37;1-25(39(40,41)51(43,44)45)48-30-7-13-33(14-8-30)50(32-11-5-29(6-12-32)37(4)24-46-36(2,3)23-47-37)34-15-9-31(10-16-34)49-35(42)38-20-26-17-27(21-38)19-28(18-26)22-38;1-23(36(37,38)48(40,41)42)45-27-9-15-30(16-10-27)47(29-13-7-26(8-14-29)35(4)22-43-34(2,3)21-44-35)31-17-11-28(12-18-31)46-33(39)32-20-24-5-6-25(32)19-24/h7-18,24-27,34-37H,5-6,19-23H2,1-4H3;5-16,25-28H,17-24H2,1-4H3;7-18,23-25,32H,5-6,19-22H2,1-4H3
• InChIKey: NYMULCNBABHLQZ-UHFFFAOYSA-N
• XLogP: 22.87
• TPSA: 333.57 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2214.68
LogP ≤ 5	22.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(adamantane-1-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate?

The IUPAC name of 2-[4-[[4-(adamantane-1-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate (CID 159921896) is 2-[4-[[4-(adamantane-1-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate.

What is the SMILES notation for 2-[4-[[4-(adamantane-1-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate?

The canonical SMILES for 2-[4-[[4-(adamantane-1-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate is CC(Oc1ccc([S+](c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc2)c2ccc(C3(C)COC(C)(C)CO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(OC(=O)C3CC4CC3C3C5CCC(C5)C43)cc2)c2ccc(C3(C)COC(C)(C)CO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(OC(=O)C3CC4CCC3C4)cc2)c2ccc(C3(C)COC(C)(C)CO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].

What is the InChIKey of 2-[4-[[4-(adamantane-1-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate?

The InChIKey is NYMULCNBABHLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F2O8S2.C39H44F2O8S2.C36H40F2O8S2/c1-24(41(42,43)53(45,46)47)50-29-9-15-32(16-10-29)52(31-13-7-28(8-14-31)40(4)23-48-39(2,3)22-49-40)33-17-11-30(12-18-33)51-38(44)35-21-27-20-34(35)37-26-6-5-25(19-26)36(27)37;1-25(39(40,41)51(43,44)45)48-30-7-13-33(14-8-30)50(32-11-5-29(6-12-32)37(4)24-46-36(2,3)23-47-37)34-15-9-31(10-16-34)49-35(42)38-20-26-17-27(21-38)19-28(18-26)22-38;1-23(36(37,38)48(40,41)42)45-27-9-15-30(16-10-27)47(29-13-7-26(8-14-29)35(4)22-43-34(2,3)21-44-35)31-17-11-28(12-18-31)46-33(39)32-20-24-5-6-25(32)19-24/h7-18,24-27,34-37H,5-6,19-23H2,1-4H3;5-16,25-28H,17-24H2,1-4H3;7-18,23-25,32H,5-6,19-22H2,1-4H3.

What are the key properties of 2-[4-[[4-(adamantane-1-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate?

2-[4-[[4-(adamantane-1-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate has a molecular weight of 2214.68 g/mol, XLogP of 22.87, 30 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(adamantane-1-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(bicyclo[2.2.1]heptane-2-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate is sourced from PubChem (CID 159921896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).