1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(3-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(4-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(2-ethyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate

C135H140F8O30S8 — CID 157210860

About 1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(3-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(4-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(2-ethyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate

1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(3-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(4-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(2-ethyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate (PubChem CID 157210860) has the molecular formula C135H140F8O30S8 and a molecular weight of 2651.09 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(3-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(4-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(2-ethyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(3-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(4-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(2-ethyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate
• PubChem CID: 157210860
• Molecular Formula: C135H140F8O30S8
• Molecular Weight: 2651.09 g/mol
• Exact Mass: 2648.71
• IUPAC Name: 1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(3-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(4-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(2-ethyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate
• SMILES: C=C(C)C(=O)OCC(=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(Oc2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C4(C)COC(C)(C)CO4)cc3)cc2)cc1.C=Cc1cccc(Oc2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C4(C)COC(C)(C)CO4)cc3)cc2)c1.CCC1(c2ccc([S+](c3ccccc3)c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)cc2)COC(C)(C)CO1
• InChI: InChI=1S/2C36H36F2O7S2.C34H36F2O10S2.C29H32F2O6S2/c1-6-26-7-11-29(12-8-26)45-30-15-21-33(22-16-30)46(31-17-9-27(10-18-31)35(5)24-42-34(3,4)23-43-35)32-19-13-28(14-20-32)44-25(2)36(37,38)47(39,40)41;1-6-26-8-7-9-30(22-26)45-29-14-20-33(21-15-29)46(31-16-10-27(11-17-31)35(5)24-42-34(3,4)23-43-35)32-18-12-28(13-19-32)44-25(2)36(37,38)47(39,40)41;1-22(2)31(38)42-19-30(37)46-26-11-17-29(18-12-26)47(27-13-7-24(8-14-27)33(6)21-43-32(4,5)20-44-33)28-15-9-25(10-16-28)45-23(3)34(35,36)48(39,40)41;1-5-28(20-35-27(3,4)19-36-28)22-11-15-25(16-12-22)38(24-9-7-6-8-10-24)26-17-13-23(14-18-26)37-21(2)29(30,31)39(32,33)34/h2*6-22,25H,1,23-24H2,2-5H3;7-18,23H,1,19-21H2,2-6H3;6-18,21H,5,19-20H2,1-4H3
• InChIKey: ARWLKSGDHOPEJM-UHFFFAOYSA-N
• XLogP: 28.20
• TPSA: 410.62 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 43
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2651.09
LogP ≤ 5	28.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'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)acetyl]oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(3-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(4-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(2-ethyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?

The IUPAC name of 1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(3-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(4-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(2-ethyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate (CID 157210860) is 1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(3-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(4-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(2-ethyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate.

What is the SMILES notation for 1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(3-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(4-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(2-ethyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?

The canonical SMILES for 1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(3-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(4-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(2-ethyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate is C=C(C)C(=O)OCC(=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(Oc2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C4(C)COC(C)(C)CO4)cc3)cc2)cc1.C=Cc1cccc(Oc2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C4(C)COC(C)(C)CO4)cc3)cc2)c1.CCC1(c2ccc([S+](c3ccccc3)c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)cc2)COC(C)(C)CO1.

What is the InChIKey of 1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(3-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(4-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(2-ethyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?

The InChIKey is ARWLKSGDHOPEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H36F2O7S2.C34H36F2O10S2.C29H32F2O6S2/c1-6-26-7-11-29(12-8-26)45-30-15-21-33(22-16-30)46(31-17-9-27(10-18-31)35(5)24-42-34(3,4)23-43-35)32-19-13-28(14-20-32)44-25(2)36(37,38)47(39,40)41;1-6-26-8-7-9-30(22-26)45-29-14-20-33(21-15-29)46(31-16-10-27(11-17-31)35(5)24-42-34(3,4)23-43-35)32-18-12-28(13-19-32)44-25(2)36(37,38)47(39,40)41;1-22(2)31(38)42-19-30(37)46-26-11-17-29(18-12-26)47(27-13-7-24(8-14-27)33(6)21-43-32(4,5)20-44-33)28-15-9-25(10-16-28)45-23(3)34(35,36)48(39,40)41;1-5-28(20-35-27(3,4)19-36-28)22-11-15-25(16-12-22)38(24-9-7-6-8-10-24)26-17-13-23(14-18-26)37-21(2)29(30,31)39(32,33)34/h2*6-22,25H,1,23-24H2,2-5H3;7-18,23H,1,19-21H2,2-6H3;6-18,21H,5,19-20H2,1-4H3.

What are the key properties of 1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(3-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(4-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(2-ethyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?

1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(3-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(4-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(2-ethyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate has a molecular weight of 2651.09 g/mol, XLogP of 28.20, 43 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[4-[[4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyphenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(3-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(4-ethenylphenoxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(2-ethyl-5,5-dimethyl-1,4-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate is sourced from PubChem (CID 157210860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).