3-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-bis(4-methylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-(4-methylphenyl)sulfonio]phenoxy]-1,1,2-trifluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;1,1,2-trifluoro-3-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-2-sulfonate

C124H120F18O21S10 — CID 158365827

IUPAC3-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-bis(4-methylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-(4-methylphenyl)sulfonio]phenoxy]-1,1,2-trifluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;1,1,2-trifluoro-3-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-2-sulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccc(OCC(F)(C(F)(F)F)S(=O)(=O)[O-])cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(OCC(F)(C(F)(F)F)S(=O)(=O)[O-])cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(OCC(F)(C(F)(F)F)S(=O)(=O)[O-])cc2)cc1.Cc1ccc([S+](c2ccc(OCC(F)(C(F)F)S(=O)(=O)[O-])cc2)c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(COc1ccc([S+](c2ccccc2)c2ccc(O)cc2)cc1)C(F)F
InChIInChI=1S/C29H32F4O4S2.C26H27F3O4S2.C25H24F4O4S2.C23H20F4O4S2.C21H17F3O5S2/c1-26(2,3)20-7-13-23(14-8-20)38(24-15-9-21(10-16-24)27(4,5)6)25-17-11-22(12-18-25)37-19-28(30,29(31,32)33)39(34,35)36;1-18-5-11-21(12-6-18)34(22-13-7-19(8-14-22)25(2,3)4)23-15-9-20(10-16-23)33-17-26(29,24(27)28)35(30,31)32;1-23(2,3)18-9-13-21(14-10-18)34(20-7-5-4-6-8-20)22-15-11-19(12-16-22)33-17-24(26,25(27,28)29)35(30,31)32;1-16-3-9-19(10-4-16)32(20-11-5-17(2)6-12-20)21-13-7-18(8-14-21)31-15-22(24,23(25,26)27)33(28,29)30;22-20(23)21(24,31(26,27)28)14-29-16-8-12-19(13-9-16)30(17-4-2-1-3-5-17)18-10-6-15(25)7-11-18/h7-18H,19H2,1-6H3;5-16,24H,17H2,1-4H3;4-16H,17H2,1-3H3;3-14H,15H2,1-2H3;1-13,20H,14H2,(H-,25,26,27,28)
InChIKeyGTZYBBGMBULDSB-UHFFFAOYSA-N
MW2608.94 g/mol
LogP29.90
Rot. Bonds37

About 3-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-bis(4-methylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-(4-methylphenyl)sulfonio]phenoxy]-1,1,2-trifluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;1,1,2-trifluoro-3-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-2-sulfonate

3-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-bis(4-methylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-(4-methylphenyl)sulfonio]phenoxy]-1,1,2-trifluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;1,1,2-trifluoro-3-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-2-sulfonate (PubChem CID 158365827) has the molecular formula C124H120F18O21S10 and a molecular weight of 2608.94 g/mol. Its IUPAC name is 3-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-bis(4-methylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-(4-methylphenyl)sulfonio]phenoxy]-1,1,2-trifluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;1,1,2-trifluoro-3-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-2-sulfonate.

Molecular Properties

Compound Name3-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-bis(4-methylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-(4-methylphenyl)sulfonio]phenoxy]-1,1,2-trifluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;1,1,2-trifluoro-3-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-2-sulfonate
PubChem CID158365827
Molecular FormulaC124H120F18O21S10
Molecular Weight2608.94 g/mol
Exact Mass2606.52
IUPAC Name3-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-bis(4-methylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-(4-methylphenyl)sulfonio]phenoxy]-1,1,2-trifluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;1,1,2-trifluoro-3-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-2-sulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccc(OCC(F)(C(F)(F)F)S(=O)(=O)[O-])cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(OCC(F)(C(F)(F)F)S(=O)(=O)[O-])cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(OCC(F)(C(F)(F)F)S(=O)(=O)[O-])cc2)cc1.Cc1ccc([S+](c2ccc(OCC(F)(C(F)F)S(=O)(=O)[O-])cc2)c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(COc1ccc([S+](c2ccccc2)c2ccc(O)cc2)cc1)C(F)F
InChIInChI=1S/C29H32F4O4S2.C26H27F3O4S2.C25H24F4O4S2.C23H20F4O4S2.C21H17F3O5S2/c1-26(2,3)20-7-13-23(14-8-20)38(24-15-9-21(10-16-24)27(4,5)6)25-17-11-22(12-18-25)37-19-28(30,29(31,32)33)39(34,35)36;1-18-5-11-21(12-6-18)34(22-13-7-19(8-14-22)25(2,3)4)23-15-9-20(10-16-23)33-17-26(29,24(27)28)35(30,31)32;1-23(2,3)18-9-13-21(14-10-18)34(20-7-5-4-6-8-20)22-15-11-19(12-16-22)33-17-24(26,25(27,28)29)35(30,31)32;1-16-3-9-19(10-4-16)32(20-11-5-17(2)6-12-20)21-13-7-18(8-14-21)31-15-22(24,23(25,26)27)33(28,29)30;22-20(23)21(24,31(26,27)28)14-29-16-8-12-19(13-9-16)30(17-4-2-1-3-5-17)18-10-6-15(25)7-11-18/h7-18H,19H2,1-6H3;5-16,24H,17H2,1-4H3;4-16H,17H2,1-3H3;3-14H,15H2,1-2H3;1-13,20H,14H2,(H-,25,26,27,28)
InChIKeyGTZYBBGMBULDSB-UHFFFAOYSA-N
XLogP29.90
TPSA352.38 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds37
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002608.94
LogP ≤ 529.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 3-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-bis(4-methylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-(4-methylphenyl)sulfonio]phenoxy]-1,1,2-trifluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;1,1,2-trifluoro-3-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-2-sulfonate with MolForge

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Related Compounds

1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594518
bis(4-methylphenyl)-[4-(2,3,3,3-tetrafluoro-2-sulfopropoxy)phenyl]sulfanium
CID 154594580
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594394
[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-(4-methylphenyl)-phenylsulfanium
CID 159209585
bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate
CID 87574721
1,1,2-trifluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate
CID 162423152
CID 173041653
CID 173041653
[4-(4-tert-butylphenoxy)phenyl]-diphenylsulfanium;[4-(4-tert-butylphenoxy)phenyl]-(4-methylphenyl)-phenylsulfanium;[4-(4-methylphenoxy)phenyl]-diphenylsulfanium;[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)-phenylsulfanium;(4-methylphenyl)-(4-phenoxyphenyl)-phenylsulfanium
CID 161018367
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
2-(4-diphenylsulfoniophenoxy)-1,1,1,3,3-pentafluoropropane-2-sulfonate
CID 87186528
2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate
CID 154594594

Frequently Asked Questions

What is the IUPAC name of 3-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-bis(4-methylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-(4-methylphenyl)sulfonio]phenoxy]-1,1,2-trifluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;1,1,2-trifluoro-3-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-2-sulfonate?
The IUPAC name of 3-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-bis(4-methylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-(4-methylphenyl)sulfonio]phenoxy]-1,1,2-trifluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;1,1,2-trifluoro-3-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-2-sulfonate (CID 158365827) is 3-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-bis(4-methylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-(4-methylphenyl)sulfonio]phenoxy]-1,1,2-trifluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;1,1,2-trifluoro-3-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-2-sulfonate.
What is the SMILES notation for 3-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-bis(4-methylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-(4-methylphenyl)sulfonio]phenoxy]-1,1,2-trifluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;1,1,2-trifluoro-3-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-2-sulfonate?
The canonical SMILES for 3-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-bis(4-methylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-(4-methylphenyl)sulfonio]phenoxy]-1,1,2-trifluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;1,1,2-trifluoro-3-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-2-sulfonate is CC(C)(C)c1ccc([S+](c2ccc(OCC(F)(C(F)(F)F)S(=O)(=O)[O-])cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(OCC(F)(C(F)(F)F)S(=O)(=O)[O-])cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(OCC(F)(C(F)(F)F)S(=O)(=O)[O-])cc2)cc1.Cc1ccc([S+](c2ccc(OCC(F)(C(F)F)S(=O)(=O)[O-])cc2)c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(COc1ccc([S+](c2ccccc2)c2ccc(O)cc2)cc1)C(F)F.
What is the InChIKey of 3-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-bis(4-methylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-(4-methylphenyl)sulfonio]phenoxy]-1,1,2-trifluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;1,1,2-trifluoro-3-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-2-sulfonate?
The InChIKey is GTZYBBGMBULDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4O4S2.C26H27F3O4S2.C25H24F4O4S2.C23H20F4O4S2.C21H17F3O5S2/c1-26(2,3)20-7-13-23(14-8-20)38(24-15-9-21(10-16-24)27(4,5)6)25-17-11-22(12-18-25)37-19-28(30,29(31,32)33)39(34,35)36;1-18-5-11-21(12-6-18)34(22-13-7-19(8-14-22)25(2,3)4)23-15-9-20(10-16-23)33-17-26(29,24(27)28)35(30,31)32;1-23(2,3)18-9-13-21(14-10-18)34(20-7-5-4-6-8-20)22-15-11-19(12-16-22)33-17-24(26,25(27,28)29)35(30,31)32;1-16-3-9-19(10-4-16)32(20-11-5-17(2)6-12-20)21-13-7-18(8-14-21)31-15-22(24,23(25,26)27)33(28,29)30;22-20(23)21(24,31(26,27)28)14-29-16-8-12-19(13-9-16)30(17-4-2-1-3-5-17)18-10-6-15(25)7-11-18/h7-18H,19H2,1-6H3;5-16,24H,17H2,1-4H3;4-16H,17H2,1-3H3;3-14H,15H2,1-2H3;1-13,20H,14H2,(H-,25,26,27,28).
What are the key properties of 3-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-bis(4-methylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-(4-methylphenyl)sulfonio]phenoxy]-1,1,2-trifluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;1,1,2-trifluoro-3-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-2-sulfonate?
3-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-bis(4-methylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-(4-methylphenyl)sulfonio]phenoxy]-1,1,2-trifluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;1,1,2-trifluoro-3-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-2-sulfonate has a molecular weight of 2608.94 g/mol, XLogP of 29.90, 37 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-bis(4-methylphenyl)sulfoniophenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-(4-methylphenyl)sulfonio]phenoxy]-1,1,2-trifluoropropane-2-sulfonate;3-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenoxy]-1,1,1,2-tetrafluoropropane-2-sulfonate;1,1,2-trifluoro-3-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-2-sulfonate is sourced from PubChem (CID 158365827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).