1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylprop-2-enoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(4-ethenylbenzoyl)oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate

C103H108F6O25S6 — CID 158865657

About 1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylprop-2-enoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(4-ethenylbenzoyl)oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate

1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylprop-2-enoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(4-ethenylbenzoyl)oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate (PubChem CID 158865657) has the molecular formula C103H108F6O25S6 and a molecular weight of 2052.36 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylprop-2-enoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(4-ethenylbenzoyl)oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylprop-2-enoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(4-ethenylbenzoyl)oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate
• PubChem CID: 158865657
• Molecular Formula: C103H108F6O25S6
• Molecular Weight: 2052.36 g/mol
• Exact Mass: 2050.54
• IUPAC Name: 1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylprop-2-enoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(4-ethenylbenzoyl)oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate
• SMILES: C=C(C)C(=O)OCCOc1ccc([S+](c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)c2ccc(C3(C)COC(C)(C)CO3)cc2)cc1.C=C(C)C(=O)Oc1ccc([S+](c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)c2ccc(C3(C)COC(C)(C)CO3)cc2)cc1.C=Cc1ccc(C(=O)Oc2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C4(C)COC(C)(C)CO4)cc3)cc2)cc1
• InChI: InChI=1S/C37H36F2O8S2.C34H38F2O9S2.C32H34F2O8S2/c1-6-26-7-9-27(10-8-26)34(40)47-30-15-21-33(22-16-30)48(31-17-11-28(12-18-31)36(5)24-44-35(3,4)23-45-36)32-19-13-29(14-20-32)46-25(2)37(38,39)49(41,42)43;1-23(2)31(37)42-20-19-41-26-9-15-29(16-10-26)46(28-13-7-25(8-14-28)33(6)22-43-32(4,5)21-44-33)30-17-11-27(12-18-30)45-24(3)34(35,36)47(38,39)40;1-21(2)29(35)42-25-11-17-28(18-12-25)43(26-13-7-23(8-14-26)31(6)20-39-30(4,5)19-40-31)27-15-9-24(10-16-27)41-22(3)32(33,34)44(36,37)38/h6-22,25H,1,23-24H2,2-5H3;7-18,24H,1,19-22H2,2-6H3;7-18,22H,1,19-20H2,2-6H3
• InChIKey: JBEUFLDENQEPCY-UHFFFAOYSA-N
• XLogP: 20.03
• TPSA: 342.80 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 34
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2052.36
LogP ≤ 5	20.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylprop-2-enoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(4-ethenylbenzoyl)oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?

The IUPAC name of 1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylprop-2-enoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(4-ethenylbenzoyl)oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate (CID 158865657) is 1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylprop-2-enoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(4-ethenylbenzoyl)oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate.

What is the SMILES notation for 1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylprop-2-enoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(4-ethenylbenzoyl)oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?

The canonical SMILES for 1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylprop-2-enoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(4-ethenylbenzoyl)oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate is C=C(C)C(=O)OCCOc1ccc([S+](c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)c2ccc(C3(C)COC(C)(C)CO3)cc2)cc1.C=C(C)C(=O)Oc1ccc([S+](c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)c2ccc(C3(C)COC(C)(C)CO3)cc2)cc1.C=Cc1ccc(C(=O)Oc2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C4(C)COC(C)(C)CO4)cc3)cc2)cc1.

What is the InChIKey of 1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylprop-2-enoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(4-ethenylbenzoyl)oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?

The InChIKey is JBEUFLDENQEPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F2O8S2.C34H38F2O9S2.C32H34F2O8S2/c1-6-26-7-9-27(10-8-26)34(40)47-30-15-21-33(22-16-30)48(31-17-11-28(12-18-31)36(5)24-44-35(3,4)23-45-36)32-19-13-29(14-20-32)46-25(2)37(38,39)49(41,42)43;1-23(2)31(37)42-20-19-41-26-9-15-29(16-10-26)46(28-13-7-25(8-14-28)33(6)22-43-32(4,5)21-44-33)30-17-11-27(12-18-30)45-24(3)34(35,36)47(38,39)40;1-21(2)29(35)42-25-11-17-28(18-12-25)43(26-13-7-23(8-14-26)31(6)20-39-30(4,5)19-40-31)27-15-9-24(10-16-27)41-22(3)32(33,34)44(36,37)38/h6-22,25H,1,23-24H2,2-5H3;7-18,24H,1,19-22H2,2-6H3;7-18,22H,1,19-20H2,2-6H3.

What are the key properties of 1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylprop-2-enoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(4-ethenylbenzoyl)oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?

1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylprop-2-enoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(4-ethenylbenzoyl)oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate has a molecular weight of 2052.36 g/mol, XLogP of 20.03, 34 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylprop-2-enoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(4-ethenylbenzoyl)oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate is sourced from PubChem (CID 158865657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).