2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(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-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate

C134H118F20O35S10 — CID 158257231

About 2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(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-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate

2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(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-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate (PubChem CID 158257231) has the molecular formula C134H118F20O35S10 and a molecular weight of 2989.01 g/mol. Its IUPAC name is 2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(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-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate.

Molecular Properties

• Compound Name: 2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(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-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate
• PubChem CID: 158257231
• Molecular Formula: C134H118F20O35S10
• Molecular Weight: 2989.01 g/mol
• Exact Mass: 2986.43
• IUPAC Name: 2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(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-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate
• SMILES: CC(C)(C)c1ccc([S+](c2ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc2)c2cccc(C3(C)OCCO3)c2)cc1.CC1(c2cccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)c2)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)OCC(F)(F)C(F)(F)CO1.CC1(c2cccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)c2)OCCCCCO1.CC1(c2cccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)c2)OCCCCO1
• InChI: InChI=1S/C28H28F2O7S2.C27H20F8O7S2.C27H26F2O7S2.C26H20F6O7S2.C26H24F2O7S2/c1-26(2,3)19-8-12-22(13-9-19)38(24-7-5-6-20(18-24)27(4)35-16-17-36-27)23-14-10-21(11-15-23)37-25(31)28(29,30)39(32,33)34;1-23(40-15-24(28,29)27(34,35)25(30,31)16-41-23)17-6-5-9-21(14-17)43(19-7-3-2-4-8-19)20-12-10-18(11-13-20)42-22(36)26(32,33)44(37,38)39;1-26(34-17-6-3-7-18-35-26)20-9-8-12-24(19-20)37(22-10-4-2-5-11-22)23-15-13-21(14-16-23)36-25(30)27(28,29)38(31,32)33;1-23(37-15-24(27,28)25(29,30)16-38-23)17-6-5-9-21(14-17)40(19-7-3-2-4-8-19)20-12-10-18(11-13-20)39-22(33)26(31,32)41(34,35)36;1-25(33-16-5-6-17-34-25)19-8-7-11-23(18-19)36(21-9-3-2-4-10-21)22-14-12-20(13-15-22)35-24(29)26(27,28)37(30,31)32/h5-15,18H,16-17H2,1-4H3;2-14H,15-16H2,1H3;2,4-5,8-16,19H,3,6-7,17-18H2,1H3;2-14H,15-16H2,1H3;2-4,7-15,18H,5-6,16-17H2,1H3
• InChIKey: GHKWCULKOAFJCF-UHFFFAOYSA-N
• XLogP: 26.65
• TPSA: 509.80 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 35
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2989.01
LogP ≤ 5	26.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

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 2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(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-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate?

The IUPAC name of 2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(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-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate (CID 158257231) is 2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(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-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate.

What is the SMILES notation for 2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(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-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate?

The canonical SMILES for 2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(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-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate is CC(C)(C)c1ccc([S+](c2ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc2)c2cccc(C3(C)OCCO3)c2)cc1.CC1(c2cccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)c2)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)OCC(F)(F)C(F)(F)CO1.CC1(c2cccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)c2)OCCCCCO1.CC1(c2cccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)c2)OCCCCO1.

What is the InChIKey of 2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(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-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate?

The InChIKey is GHKWCULKOAFJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2O7S2.C27H20F8O7S2.C27H26F2O7S2.C26H20F6O7S2.C26H24F2O7S2/c1-26(2,3)19-8-12-22(13-9-19)38(24-7-5-6-20(18-24)27(4)35-16-17-36-27)23-14-10-21(11-15-23)37-25(31)28(29,30)39(32,33)34;1-23(40-15-24(28,29)27(34,35)25(30,31)16-41-23)17-6-5-9-21(14-17)43(19-7-3-2-4-8-19)20-12-10-18(11-13-20)42-22(36)26(32,33)44(37,38)39;1-26(34-17-6-3-7-18-35-26)20-9-8-12-24(19-20)37(22-10-4-2-5-11-22)23-15-13-21(14-16-23)36-25(30)27(28,29)38(31,32)33;1-23(37-15-24(27,28)25(29,30)16-38-23)17-6-5-9-21(14-17)40(19-7-3-2-4-8-19)20-12-10-18(11-13-20)39-22(33)26(31,32)41(34,35)36;1-25(33-16-5-6-17-34-25)19-8-7-11-23(18-19)36(21-9-3-2-4-10-21)22-14-12-20(13-15-22)35-24(29)26(27,28)37(30,31)32/h5-15,18H,16-17H2,1-4H3;2-14H,15-16H2,1H3;2,4-5,8-16,19H,3,6-7,17-18H2,1H3;2-14H,15-16H2,1H3;2-4,7-15,18H,5-6,16-17H2,1H3.

What are the key properties of 2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(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-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate?

2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(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-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate has a molecular weight of 2989.01 g/mol, XLogP of 26.65, 35 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-tert-butylphenyl)-[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(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-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]ethanesulfonate is sourced from PubChem (CID 158257231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).