1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-[2,5-dimethyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate

C196H201F23O42S14 — CID 159681307

IUPAC1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-[2,5-dimethyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate
SMILESCC(C)C1OC(C)(c2cccc([S+](c3ccccc3)c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c2)OCC1(C)C.CC(C)C1OC(C)(c2cccc([S+](c3ccccc3)c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c2)OCC1(F)F.CC(Oc1ccc([S+](c2ccccc2)c2cccc(C3(C)OCC(C)(C(F)(F)F)CO3)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2cccc(C3(C)OCC(C)(C)CO3)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2cccc(C3(C)OCC(F)(F)C(F)(F)CO3)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2cccc(C3(C)OCCCCO3)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2cccc(C3(C)OCCCO3)c2)cc1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C31H36F2O6S2.C29H30F4O6S2.C28H27F5O6S2.C28H30F2O6S2.C27H24F6O6S2.C27H28F2O6S2.C26H26F2O6S2/c1-21(2)28-29(4,5)20-37-30(6,39-28)23-11-10-14-27(19-23)40(25-12-8-7-9-13-25)26-17-15-24(16-18-26)38-22(3)31(32,33)41(34,35)36;1-19(2)26-28(30,31)18-37-27(4,39-26)21-9-8-12-25(17-21)40(23-10-6-5-7-11-23)24-15-13-22(14-16-24)38-20(3)29(32,33)41(34,35)36;1-19(27(29,30)41(34,35)36)39-21-12-14-23(15-13-21)40(22-9-5-4-6-10-22)24-11-7-8-20(16-24)26(3)37-17-25(2,18-38-26)28(31,32)33;1-20(28(29,30)38(31,32)33)36-22-13-15-24(16-14-22)37(23-10-6-5-7-11-23)25-12-8-9-21(17-25)27(4)34-18-26(2,3)19-35-27;1-18(27(32,33)41(34,35)36)39-20-11-13-22(14-12-20)40(21-8-4-3-5-9-21)23-10-6-7-19(15-23)24(2)37-16-25(28,29)26(30,31)17-38-24;1-20(27(28,29)37(30,31)32)35-22-13-15-24(16-14-22)36(23-10-4-3-5-11-23)25-12-8-9-21(19-25)26(2)33-17-6-7-18-34-26;1-19(26(27,28)36(29,30)31)34-21-12-14-23(15-13-21)35(22-9-4-3-5-10-22)24-11-6-8-20(18-24)25(2)32-16-7-17-33-25/h7-19,21-22,28H,20H2,1-6H3;5-17,19-20,26H,18H2,1-4H3;4-16,19H,17-18H2,1-3H3;5-17,20H,18-19H2,1-4H3;3-15,18H,16-17H2,1-2H3;3-5,8-16,19-20H,6-7,17-18H2,1-2H3;3-6,8-15,18-19H,7,16-17H2,1-2H3
InChIKeyMVFUYAJEDGQJCL-UHFFFAOYSA-N
MW4114.61 g/mol
LogP43.09
Rot. Bonds58

About 1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-[2,5-dimethyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate

1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-[2,5-dimethyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate (PubChem CID 159681307) has the molecular formula C196H201F23O42S14 and a molecular weight of 4114.61 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-[2,5-dimethyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-[2,5-dimethyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate
PubChem CID159681307
Molecular FormulaC196H201F23O42S14
Molecular Weight4114.61 g/mol
Exact Mass4110.93
IUPAC Name1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-[2,5-dimethyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate
SMILESCC(C)C1OC(C)(c2cccc([S+](c3ccccc3)c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c2)OCC1(C)C.CC(C)C1OC(C)(c2cccc([S+](c3ccccc3)c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c2)OCC1(F)F.CC(Oc1ccc([S+](c2ccccc2)c2cccc(C3(C)OCC(C)(C(F)(F)F)CO3)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2cccc(C3(C)OCC(C)(C)CO3)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2cccc(C3(C)OCC(F)(F)C(F)(F)CO3)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2cccc(C3(C)OCCCCO3)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2cccc(C3(C)OCCCO3)c2)cc1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C31H36F2O6S2.C29H30F4O6S2.C28H27F5O6S2.C28H30F2O6S2.C27H24F6O6S2.C27H28F2O6S2.C26H26F2O6S2/c1-21(2)28-29(4,5)20-37-30(6,39-28)23-11-10-14-27(19-23)40(25-12-8-7-9-13-25)26-17-15-24(16-18-26)38-22(3)31(32,33)41(34,35)36;1-19(2)26-28(30,31)18-37-27(4,39-26)21-9-8-12-25(17-21)40(23-10-6-5-7-11-23)24-15-13-22(14-16-24)38-20(3)29(32,33)41(34,35)36;1-19(27(29,30)41(34,35)36)39-21-12-14-23(15-13-21)40(22-9-5-4-6-10-22)24-11-7-8-20(16-24)26(3)37-17-25(2,18-38-26)28(31,32)33;1-20(28(29,30)38(31,32)33)36-22-13-15-24(16-14-22)37(23-10-6-5-7-11-23)25-12-8-9-21(17-25)27(4)34-18-26(2,3)19-35-27;1-18(27(32,33)41(34,35)36)39-20-11-13-22(14-12-20)40(21-8-4-3-5-9-21)23-10-6-7-19(15-23)24(2)37-16-25(28,29)26(30,31)17-38-24;1-20(27(28,29)37(30,31)32)35-22-13-15-24(16-14-22)36(23-10-4-3-5-11-23)25-12-8-9-21(19-25)26(2)33-17-6-7-18-34-26;1-19(26(27,28)36(29,30)31)34-21-12-14-23(15-13-21)35(22-9-4-3-5-10-22)24-11-6-8-20(18-24)25(2)32-16-7-17-33-25/h7-19,21-22,28H,20H2,1-6H3;5-17,19-20,26H,18H2,1-4H3;4-16,19H,17-18H2,1-3H3;5-17,20H,18-19H2,1-4H3;3-15,18H,16-17H2,1-2H3;3-5,8-16,19-20H,6-7,17-18H2,1-2H3;3-6,8-15,18-19H,7,16-17H2,1-2H3
InChIKeyMVFUYAJEDGQJCL-UHFFFAOYSA-N
XLogP43.09
TPSA594.23 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds58
Heavy Atoms275
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004114.61
LogP ≤ 543.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

Analyze 1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-[2,5-dimethyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-[2,5-dimethyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?
The IUPAC name of 1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-[2,5-dimethyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate (CID 159681307) is 1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-[2,5-dimethyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-[2,5-dimethyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-[2,5-dimethyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate is CC(C)C1OC(C)(c2cccc([S+](c3ccccc3)c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c2)OCC1(C)C.CC(C)C1OC(C)(c2cccc([S+](c3ccccc3)c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c2)OCC1(F)F.CC(Oc1ccc([S+](c2ccccc2)c2cccc(C3(C)OCC(C)(C(F)(F)F)CO3)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2cccc(C3(C)OCC(C)(C)CO3)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2cccc(C3(C)OCC(F)(F)C(F)(F)CO3)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2cccc(C3(C)OCCCCO3)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2cccc(C3(C)OCCCO3)c2)cc1)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-[2,5-dimethyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?
The InChIKey is MVFUYAJEDGQJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2O6S2.C29H30F4O6S2.C28H27F5O6S2.C28H30F2O6S2.C27H24F6O6S2.C27H28F2O6S2.C26H26F2O6S2/c1-21(2)28-29(4,5)20-37-30(6,39-28)23-11-10-14-27(19-23)40(25-12-8-7-9-13-25)26-17-15-24(16-18-26)38-22(3)31(32,33)41(34,35)36;1-19(2)26-28(30,31)18-37-27(4,39-26)21-9-8-12-25(17-21)40(23-10-6-5-7-11-23)24-15-13-22(14-16-24)38-20(3)29(32,33)41(34,35)36;1-19(27(29,30)41(34,35)36)39-21-12-14-23(15-13-21)40(22-9-5-4-6-10-22)24-11-7-8-20(16-24)26(3)37-17-25(2,18-38-26)28(31,32)33;1-20(28(29,30)38(31,32)33)36-22-13-15-24(16-14-22)37(23-10-6-5-7-11-23)25-12-8-9-21(17-25)27(4)34-18-26(2,3)19-35-27;1-18(27(32,33)41(34,35)36)39-20-11-13-22(14-12-20)40(21-8-4-3-5-9-21)23-10-6-7-19(15-23)24(2)37-16-25(28,29)26(30,31)17-38-24;1-20(27(28,29)37(30,31)32)35-22-13-15-24(16-14-22)36(23-10-4-3-5-11-23)25-12-8-9-21(19-25)26(2)33-17-6-7-18-34-26;1-19(26(27,28)36(29,30)31)34-21-12-14-23(15-13-21)35(22-9-4-3-5-10-22)24-11-6-8-20(18-24)25(2)32-16-7-17-33-25/h7-19,21-22,28H,20H2,1-6H3;5-17,19-20,26H,18H2,1-4H3;4-16,19H,17-18H2,1-3H3;5-17,20H,18-19H2,1-4H3;3-15,18H,16-17H2,1-2H3;3-5,8-16,19-20H,6-7,17-18H2,1-2H3;3-6,8-15,18-19H,7,16-17H2,1-2H3.
What are the key properties of 1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-[2,5-dimethyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?
1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-[2,5-dimethyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate has a molecular weight of 4114.61 g/mol, XLogP of 43.09, 58 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-[[3-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[3-(2-methyl-1,3-dioxepan-2-yl)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[3-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[3-[2,5-dimethyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate is sourced from PubChem (CID 159681307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).