4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;4-[4-[[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate

C173H174F28O36S12 — CID 157433589

IUPAC4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;4-[4-[[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate
SMILESCC(C)C1OC(C)(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCC1(C)C.CC(C)C1OC(C)(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCC1(F)F.CC1(C)COC(C)(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)O1.CC1(C)COC(C)(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OC1.CC1(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCC(F)(F)CO1.CC1(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCCCO1
InChIInChI=1S/C32H36F4O6S2.C30H30F6O6S2.C29H30F4O6S2.C28H28F4O6S2.C27H24F6O6S2.C27H26F4O6S2/c1-22(2)28-29(3,4)21-41-30(5,42-28)23-11-15-26(16-12-23)43(25-9-7-6-8-10-25)27-17-13-24(14-18-27)40-20-19-31(33,34)32(35,36)44(37,38)39;1-20(2)26-28(31,32)19-41-27(3,42-26)21-9-13-24(14-10-21)43(23-7-5-4-6-8-23)25-15-11-22(12-16-25)40-18-17-29(33,34)30(35,36)44(37,38)39;1-26(2)19-38-27(3,39-20-26)21-9-13-24(14-10-21)40(23-7-5-4-6-8-23)25-15-11-22(12-16-25)37-18-17-28(30,31)29(32,33)41(34,35)36;1-25(2)19-37-26(3,38-25)20-9-13-23(14-10-20)39(22-7-5-4-6-8-22)24-15-11-21(12-16-24)36-18-17-27(29,30)28(31,32)40(33,34)35;1-24(38-17-25(28,29)18-39-24)19-7-11-22(12-8-19)40(21-5-3-2-4-6-21)23-13-9-20(10-14-23)37-16-15-26(30,31)27(32,33)41(34,35)36;1-25(36-17-5-18-37-25)20-8-12-23(13-9-20)38(22-6-3-2-4-7-22)24-14-10-21(11-15-24)35-19-16-26(28,29)27(30,31)39(32,33)34/h6-18,22,28H,19-21H2,1-5H3;4-16,20,26H,17-19H2,1-3H3;4-16H,17-20H2,1-3H3;4-16H,17-19H2,1-3H3;2-14H,15-18H2,1H3;2-4,6-15H,5,16-19H2,1H3
InChIKeyBQVHYBOZCDKABT-UHFFFAOYSA-N
MW3746.01 g/mol
LogP39.80
Rot. Bonds62

About 4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;4-[4-[[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate

4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;4-[4-[[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate (PubChem CID 157433589) has the molecular formula C173H174F28O36S12 and a molecular weight of 3746.01 g/mol. Its IUPAC name is 4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;4-[4-[[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate.

Molecular Properties

Compound Name4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;4-[4-[[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate
PubChem CID157433589
Molecular FormulaC173H174F28O36S12
Molecular Weight3746.01 g/mol
Exact Mass3742.80
IUPAC Name4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;4-[4-[[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate
SMILESCC(C)C1OC(C)(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCC1(C)C.CC(C)C1OC(C)(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCC1(F)F.CC1(C)COC(C)(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)O1.CC1(C)COC(C)(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OC1.CC1(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCC(F)(F)CO1.CC1(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCCCO1
InChIInChI=1S/C32H36F4O6S2.C30H30F6O6S2.C29H30F4O6S2.C28H28F4O6S2.C27H24F6O6S2.C27H26F4O6S2/c1-22(2)28-29(3,4)21-41-30(5,42-28)23-11-15-26(16-12-23)43(25-9-7-6-8-10-25)27-17-13-24(14-18-27)40-20-19-31(33,34)32(35,36)44(37,38)39;1-20(2)26-28(31,32)19-41-27(3,42-26)21-9-13-24(14-10-21)43(23-7-5-4-6-8-23)25-15-11-22(12-16-25)40-18-17-29(33,34)30(35,36)44(37,38)39;1-26(2)19-38-27(3,39-20-26)21-9-13-24(14-10-21)40(23-7-5-4-6-8-23)25-15-11-22(12-16-25)37-18-17-28(30,31)29(32,33)41(34,35)36;1-25(2)19-37-26(3,38-25)20-9-13-23(14-10-20)39(22-7-5-4-6-8-22)24-15-11-21(12-16-24)36-18-17-27(29,30)28(31,32)40(33,34)35;1-24(38-17-25(28,29)18-39-24)19-7-11-22(12-8-19)40(21-5-3-2-4-6-21)23-13-9-20(10-14-23)37-16-15-26(30,31)27(32,33)41(34,35)36;1-25(36-17-5-18-37-25)20-8-12-23(13-9-20)38(22-6-3-2-4-7-22)24-14-10-21(11-15-24)35-19-16-26(28,29)27(30,31)39(32,33)34/h6-18,22,28H,19-21H2,1-5H3;4-16,20,26H,17-19H2,1-3H3;4-16H,17-20H2,1-3H3;4-16H,17-19H2,1-3H3;2-14H,15-18H2,1H3;2-4,6-15H,5,16-19H2,1H3
InChIKeyBQVHYBOZCDKABT-UHFFFAOYSA-N
XLogP39.80
TPSA509.34 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds62
Heavy Atoms249
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003746.01
LogP ≤ 539.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;4-[4-[[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;4-[4-[[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate?
The IUPAC name of 4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;4-[4-[[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate (CID 157433589) is 4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;4-[4-[[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate.
What is the SMILES notation for 4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;4-[4-[[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate?
The canonical SMILES for 4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;4-[4-[[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate is CC(C)C1OC(C)(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCC1(C)C.CC(C)C1OC(C)(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCC1(F)F.CC1(C)COC(C)(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)O1.CC1(C)COC(C)(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OC1.CC1(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCC(F)(F)CO1.CC1(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCCCO1.
What is the InChIKey of 4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;4-[4-[[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate?
The InChIKey is BQVHYBOZCDKABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F4O6S2.C30H30F6O6S2.C29H30F4O6S2.C28H28F4O6S2.C27H24F6O6S2.C27H26F4O6S2/c1-22(2)28-29(3,4)21-41-30(5,42-28)23-11-15-26(16-12-23)43(25-9-7-6-8-10-25)27-17-13-24(14-18-27)40-20-19-31(33,34)32(35,36)44(37,38)39;1-20(2)26-28(31,32)19-41-27(3,42-26)21-9-13-24(14-10-21)43(23-7-5-4-6-8-23)25-15-11-22(12-16-25)40-18-17-29(33,34)30(35,36)44(37,38)39;1-26(2)19-38-27(3,39-20-26)21-9-13-24(14-10-21)40(23-7-5-4-6-8-23)25-15-11-22(12-16-25)37-18-17-28(30,31)29(32,33)41(34,35)36;1-25(2)19-37-26(3,38-25)20-9-13-23(14-10-20)39(22-7-5-4-6-8-22)24-15-11-21(12-16-24)36-18-17-27(29,30)28(31,32)40(33,34)35;1-24(38-17-25(28,29)18-39-24)19-7-11-22(12-8-19)40(21-5-3-2-4-6-21)23-13-9-20(10-14-23)37-16-15-26(30,31)27(32,33)41(34,35)36;1-25(36-17-5-18-37-25)20-8-12-23(13-9-20)38(22-6-3-2-4-7-22)24-14-10-21(11-15-24)35-19-16-26(28,29)27(30,31)39(32,33)34/h6-18,22,28H,19-21H2,1-5H3;4-16,20,26H,17-19H2,1-3H3;4-16H,17-20H2,1-3H3;4-16H,17-19H2,1-3H3;2-14H,15-18H2,1H3;2-4,6-15H,5,16-19H2,1H3.
What are the key properties of 4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;4-[4-[[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate?
4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;4-[4-[[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate has a molecular weight of 3746.01 g/mol, XLogP of 39.80, 62 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;4-[4-[[4-(5,5-difluoro-2-methyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]-1,1,2,2-tetrafluorobutane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[[4-(2-methyl-1,3-dioxan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,4,4-trimethyl-1,3-dioxolan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate is sourced from PubChem (CID 157433589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).