1,1-difluoro-2-[2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]propane-1-sulfonate;2-[2-[2,6-dimethyl-4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[2,6-dimethyl-4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate

C95H96F16O24S6 — CID 158187832

About 1,1-difluoro-2-[2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]propane-1-sulfonate;2-[2-[2,6-dimethyl-4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[2,6-dimethyl-4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate

1,1-difluoro-2-[2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]propane-1-sulfonate;2-[2-[2,6-dimethyl-4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[2,6-dimethyl-4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate (PubChem CID 158187832) has the molecular formula C95H96F16O24S6 and a molecular weight of 2118.16 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]propane-1-sulfonate;2-[2-[2,6-dimethyl-4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[2,6-dimethyl-4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]propane-1-sulfonate;2-[2-[2,6-dimethyl-4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[2,6-dimethyl-4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate
• PubChem CID: 158187832
• Molecular Formula: C95H96F16O24S6
• Molecular Weight: 2118.16 g/mol
• Exact Mass: 2116.44
• IUPAC Name: 1,1-difluoro-2-[2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]propane-1-sulfonate;2-[2-[2,6-dimethyl-4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[2,6-dimethyl-4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate
• SMILES: Cc1cc([S+](c2ccccc2)c2ccc(C3(C)OCC(F)(F)C(F)(F)C(F)(F)CO3)cc2)cc(C)c1OC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].Cc1cc([S+](c2ccccc2)c2ccc(C3(C)OCC(F)(F)C(F)(F)CO3)cc2)cc(C)c1OC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].Cc1cc([S+](c2ccccc2)c2ccc(C3(C)OCCCCCO3)cc2)cc(C)c1OC(=O)COC(C)C(F)(F)S(=O)(=O)[O-]
• InChI: InChI=1S/C32H30F8O8S2.C32H36F2O8S2.C31H30F6O8S2/c1-19-14-25(15-20(2)27(19)48-26(41)16-45-21(3)31(37,38)50(42,43)44)49(23-8-6-5-7-9-23)24-12-10-22(11-13-24)28(4)46-17-29(33,34)32(39,40)30(35,36)18-47-28;1-22-19-28(20-23(2)30(22)42-29(35)21-39-24(3)32(33,34)44(36,37)38)43(26-11-7-5-8-12-26)27-15-13-25(14-16-27)31(4)40-17-9-6-10-18-41-31;1-19-14-25(15-20(2)27(19)45-26(38)16-42-21(3)31(36,37)47(39,40)41)46(23-8-6-5-7-9-23)24-12-10-22(11-13-24)28(4)43-17-29(32,33)30(34,35)18-44-28/h5-15,21H,16-18H2,1-4H3;5,7-8,11-16,19-20,24H,6,9-10,17-18,21H2,1-4H3;5-15,21H,16-18H2,1-4H3
• InChIKey: FZJBNJIKDRJVRS-UHFFFAOYSA-N
• XLogP: 19.55
• TPSA: 333.57 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2118.16
LogP ≤ 5	19.55
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': 'Perfluorinated_chain', '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-[2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]propane-1-sulfonate;2-[2-[2,6-dimethyl-4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[2,6-dimethyl-4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate?

The IUPAC name of 1,1-difluoro-2-[2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]propane-1-sulfonate;2-[2-[2,6-dimethyl-4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[2,6-dimethyl-4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate (CID 158187832) is 1,1-difluoro-2-[2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]propane-1-sulfonate;2-[2-[2,6-dimethyl-4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[2,6-dimethyl-4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate.

What is the SMILES notation for 1,1-difluoro-2-[2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]propane-1-sulfonate;2-[2-[2,6-dimethyl-4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[2,6-dimethyl-4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate?

The canonical SMILES for 1,1-difluoro-2-[2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]propane-1-sulfonate;2-[2-[2,6-dimethyl-4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[2,6-dimethyl-4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate is Cc1cc([S+](c2ccccc2)c2ccc(C3(C)OCC(F)(F)C(F)(F)C(F)(F)CO3)cc2)cc(C)c1OC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].Cc1cc([S+](c2ccccc2)c2ccc(C3(C)OCC(F)(F)C(F)(F)CO3)cc2)cc(C)c1OC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].Cc1cc([S+](c2ccccc2)c2ccc(C3(C)OCCCCCO3)cc2)cc(C)c1OC(=O)COC(C)C(F)(F)S(=O)(=O)[O-].

What is the InChIKey of 1,1-difluoro-2-[2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]propane-1-sulfonate;2-[2-[2,6-dimethyl-4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[2,6-dimethyl-4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate?

The InChIKey is FZJBNJIKDRJVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F8O8S2.C32H36F2O8S2.C31H30F6O8S2/c1-19-14-25(15-20(2)27(19)48-26(41)16-45-21(3)31(37,38)50(42,43)44)49(23-8-6-5-7-9-23)24-12-10-22(11-13-24)28(4)46-17-29(33,34)32(39,40)30(35,36)18-47-28;1-22-19-28(20-23(2)30(22)42-29(35)21-39-24(3)32(33,34)44(36,37)38)43(26-11-7-5-8-12-26)27-15-13-25(14-16-27)31(4)40-17-9-6-10-18-41-31;1-19-14-25(15-20(2)27(19)45-26(38)16-42-21(3)31(36,37)47(39,40)41)46(23-8-6-5-7-9-23)24-12-10-22(11-13-24)28(4)43-17-29(32,33)30(34,35)18-44-28/h5-15,21H,16-18H2,1-4H3;5,7-8,11-16,19-20,24H,6,9-10,17-18,21H2,1-4H3;5-15,21H,16-18H2,1-4H3.

What are the key properties of 1,1-difluoro-2-[2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]propane-1-sulfonate;2-[2-[2,6-dimethyl-4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[2,6-dimethyl-4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate?

1,1-difluoro-2-[2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]propane-1-sulfonate;2-[2-[2,6-dimethyl-4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[2,6-dimethyl-4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate has a molecular weight of 2118.16 g/mol, XLogP of 19.55, 30 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]propane-1-sulfonate;2-[2-[2,6-dimethyl-4-[[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate;2-[2-[2,6-dimethyl-4-[phenyl-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-2-oxoethoxy]-1,1-difluoropropane-1-sulfonate is sourced from PubChem (CID 158187832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).