1,1-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate);2-[4-[[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate

C156H133F21O42S12 — CID 158139239

About 1,1-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate);2-[4-[[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate

1,1-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate);2-[4-[[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 158139239) has the molecular formula C156H133F21O42S12 and a molecular weight of 3463.50 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate);2-[4-[[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate);2-[4-[[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate
• PubChem CID: 158139239
• Molecular Formula: C156H133F21O42S12
• Molecular Weight: 3463.50 g/mol
• Exact Mass: 3460.46
• IUPAC Name: 1,1-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate);2-[4-[[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate
• SMILES: CC1(C)COC(C)(c2cccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)c2)O1.CC1(C)COC(C)(c2cccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)c2)O1.CC1(c2ccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCC(F)(F)C(F)(F)C(F)(F)CO1.CC1(c2cccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)c2)OC2CCCC2O1.CC1(c2cccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)c2)OCC(C)(C(F)(F)F)O1.CC1(c2cccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)c2)OCCO1
• InChI: InChI=1S/C27H20F8O7S2.C27H24F2O7S2.C26H21F5O7S2.2C26H24F2O7S2.C24H20F2O7S2/c1-23(40-15-24(28,29)27(34,35)25(30,31)16-41-23)17-7-11-20(12-8-17)43(19-5-3-2-4-6-19)21-13-9-18(10-14-21)42-22(36)26(32,33)44(37,38)39;1-26(35-23-11-6-12-24(23)36-26)18-7-5-10-22(17-18)37(20-8-3-2-4-9-20)21-15-13-19(14-16-21)34-25(30)27(28,29)38(31,32)33;1-23(26(29,30)31)16-36-24(2,38-23)17-7-6-10-21(15-17)39(19-8-4-3-5-9-19)20-13-11-18(12-14-20)37-22(32)25(27,28)40(33,34)35;2*1-24(2)17-33-25(3,35-24)18-8-7-11-22(16-18)36(20-9-5-4-6-10-20)21-14-12-19(13-15-21)34-23(29)26(27,28)37(30,31)32;1-23(31-14-15-32-23)17-6-5-9-21(16-17)34(19-7-3-2-4-8-19)20-12-10-18(11-13-20)33-22(27)24(25,26)35(28,29)30/h2-14H,15-16H2,1H3;2-5,7-10,13-17,23-24H,6,11-12H2,1H3;3-15H,16H2,1-2H3;2*4-16H,17H2,1-3H3;2-13,16H,14-15H2,1H3
• InChIKey: FTSUYPWCXQYVCA-UHFFFAOYSA-N
• XLogP: 29.97
• TPSA: 611.76 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 42
• Heavy Atoms: 231
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3463.50
LogP ≤ 5	29.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

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-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate);2-[4-[[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate?

The IUPAC name of 1,1-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate);2-[4-[[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate (CID 158139239) is 1,1-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate);2-[4-[[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate.

What is the SMILES notation for 1,1-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate);2-[4-[[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate?

The canonical SMILES for 1,1-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate);2-[4-[[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate is CC1(C)COC(C)(c2cccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)c2)O1.CC1(C)COC(C)(c2cccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)c2)O1.CC1(c2ccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCC(F)(F)C(F)(F)C(F)(F)CO1.CC1(c2cccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)c2)OC2CCCC2O1.CC1(c2cccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)c2)OCC(C)(C(F)(F)F)O1.CC1(c2cccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)c2)OCCO1.

What is the InChIKey of 1,1-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate);2-[4-[[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate?

The InChIKey is FTSUYPWCXQYVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F8O7S2.C27H24F2O7S2.C26H21F5O7S2.2C26H24F2O7S2.C24H20F2O7S2/c1-23(40-15-24(28,29)27(34,35)25(30,31)16-41-23)17-7-11-20(12-8-17)43(19-5-3-2-4-6-19)21-13-9-18(10-14-21)42-22(36)26(32,33)44(37,38)39;1-26(35-23-11-6-12-24(23)36-26)18-7-5-10-22(17-18)37(20-8-3-2-4-9-20)21-15-13-19(14-16-21)34-25(30)27(28,29)38(31,32)33;1-23(26(29,30)31)16-36-24(2,38-23)17-7-6-10-21(15-17)39(19-8-4-3-5-9-19)20-13-11-18(12-14-20)37-22(32)25(27,28)40(33,34)35;2*1-24(2)17-33-25(3,35-24)18-8-7-11-22(16-18)36(20-9-5-4-6-10-20)21-14-12-19(13-15-21)34-23(29)26(27,28)37(30,31)32;1-23(31-14-15-32-23)17-6-5-9-21(16-17)34(19-7-3-2-4-8-19)20-12-10-18(11-13-20)33-22(27)24(25,26)35(28,29)30/h2-14H,15-16H2,1H3;2-5,7-10,13-17,23-24H,6,11-12H2,1H3;3-15H,16H2,1-2H3;2*4-16H,17H2,1-3H3;2-13,16H,14-15H2,1H3.

What are the key properties of 1,1-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate);2-[4-[[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate?

1,1-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate);2-[4-[[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 3463.50 g/mol, XLogP of 29.97, 42 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;bis(1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate);2-[4-[[3-[2,4-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 158139239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).