2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate

C94H92F8O19S8 — CID 158275618

IUPAC2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate
SMILESCC(Oc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(O)cc2)cc1)C(F)(F)S(=O)(=O)[O-].Cc1cc(C)cc([S+](c2cc(C)cc(C)c2)c2cc(C)c(OC(C)C(F)(F)S(=O)(=O)[O-])c(C)c2)c1.Cc1cc(C)cc([S+](c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C27H30F2O4S2.C25H26F2O4S2.C21H18F2O6S2.C21H18F2O5S2/c1-16-8-17(2)11-23(10-16)34(24-12-18(3)9-19(4)13-24)25-14-20(5)26(21(6)15-25)33-22(7)27(28,29)35(30,31)32;1-16-10-17(2)13-23(12-16)32(24-14-18(3)11-19(4)15-24)22-8-6-21(7-9-22)31-20(5)25(26,27)33(28,29)30;1-14(21(22,23)31(26,27)28)29-17-6-12-20(13-7-17)30(18-8-2-15(24)3-9-18)19-10-4-16(25)5-11-19;1-15(21(22,23)30(25,26)27)28-17-9-13-20(14-10-17)29(18-5-3-2-4-6-18)19-11-7-16(24)8-12-19/h8-15,22H,1-7H3;6-15,20H,1-5H3;2-14H,1H3,(H2-,24,25,26,27,28);2-15H,1H3,(H-,24,25,26,27)
InChIKeyGJOLICHEYHWAMS-UHFFFAOYSA-N
MW1934.27 g/mol
LogP20.95
Rot. Bonds28

About 2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate

2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate (PubChem CID 158275618) has the molecular formula C94H92F8O19S8 and a molecular weight of 1934.27 g/mol. Its IUPAC name is 2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate.

Molecular Properties

Compound Name2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate
PubChem CID158275618
Molecular FormulaC94H92F8O19S8
Molecular Weight1934.27 g/mol
Exact Mass1932.39
IUPAC Name2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate
SMILESCC(Oc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(O)cc2)cc1)C(F)(F)S(=O)(=O)[O-].Cc1cc(C)cc([S+](c2cc(C)cc(C)c2)c2cc(C)c(OC(C)C(F)(F)S(=O)(=O)[O-])c(C)c2)c1.Cc1cc(C)cc([S+](c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C27H30F2O4S2.C25H26F2O4S2.C21H18F2O6S2.C21H18F2O5S2/c1-16-8-17(2)11-23(10-16)34(24-12-18(3)9-19(4)13-24)25-14-20(5)26(21(6)15-25)33-22(7)27(28,29)35(30,31)32;1-16-10-17(2)13-23(12-16)32(24-14-18(3)11-19(4)15-24)22-8-6-21(7-9-22)31-20(5)25(26,27)33(28,29)30;1-14(21(22,23)31(26,27)28)29-17-6-12-20(13-7-17)30(18-8-2-15(24)3-9-18)19-10-4-16(25)5-11-19;1-15(21(22,23)30(25,26)27)28-17-9-13-20(14-10-17)29(18-5-3-2-4-6-18)19-11-7-16(24)8-12-19/h8-15,22H,1-7H3;6-15,20H,1-5H3;2-14H,1H3,(H2-,24,25,26,27,28);2-15H,1H3,(H-,24,25,26,27)
InChIKeyGJOLICHEYHWAMS-UHFFFAOYSA-N
XLogP20.95
TPSA326.41 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001934.27
LogP ≤ 520.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Related Compounds

49,50,51,52,53,54,55-Heptadodecoxy-56-hydroxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(49),3,5,7(56),9(55),10,12,15(54),16,18,21(53),22,24,27(52),28,30,33,35,37(51),39,41,43(50),45,47-tetracosaene-5,11,17,23,29,35,41,47-octasulfonic acid
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CID 21863624
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CID 21964743
[4-[4-[4-[4-Bis(2,4,6-trimethylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(2,4,6-trimethylphenyl)sulfanium;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21964932
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CID 23054285
1,2,4,5-Tetrafluoro-3-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]-6-methylbenzene
CID 58185845
1,2,4,5-Tetrafluoro-3-methyl-6-[4-[1,1,1-trifluoro-2-[4-[4-[3-methyl-4-[4-[1,1,1-trifluoro-2-[4-(methoxymethyl)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene
CID 58185903
4-[2-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-phenylphenyl]propan-2-yl]-1-methoxy-2-phenylbenzene
CID 58291356
4-[4-[4-[4-[2,3,5,6-Tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenol
CID 58835464
1,1,2,2-Tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[4-(4-methoxy-2,3,5-triphenylphenyl)-2,3,6-triphenylphenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid
CID 58983602
1,1,2,2,3,3,4,4-Octafluoro-4-[5-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid
CID 58983615
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-6-[2-methoxy-5-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenyl]hexane-1-sulfonic acid
CID 58983627

Frequently Asked Questions

What is the IUPAC name of 2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate?
The IUPAC name of 2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate (CID 158275618) is 2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate.
What is the SMILES notation for 2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate?
The canonical SMILES for 2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate is CC(Oc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(O)cc2)cc1)C(F)(F)S(=O)(=O)[O-].Cc1cc(C)cc([S+](c2cc(C)cc(C)c2)c2cc(C)c(OC(C)C(F)(F)S(=O)(=O)[O-])c(C)c2)c1.Cc1cc(C)cc([S+](c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)c2cc(C)cc(C)c2)c1.
What is the InChIKey of 2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate?
The InChIKey is GJOLICHEYHWAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2O4S2.C25H26F2O4S2.C21H18F2O6S2.C21H18F2O5S2/c1-16-8-17(2)11-23(10-16)34(24-12-18(3)9-19(4)13-24)25-14-20(5)26(21(6)15-25)33-22(7)27(28,29)35(30,31)32;1-16-10-17(2)13-23(12-16)32(24-14-18(3)11-19(4)15-24)22-8-6-21(7-9-22)31-20(5)25(26,27)33(28,29)30;1-14(21(22,23)31(26,27)28)29-17-6-12-20(13-7-17)30(18-8-2-15(24)3-9-18)19-10-4-16(25)5-11-19;1-15(21(22,23)30(25,26)27)28-17-9-13-20(14-10-17)29(18-5-3-2-4-6-18)19-11-7-16(24)8-12-19/h8-15,22H,1-7H3;6-15,20H,1-5H3;2-14H,1H3,(H2-,24,25,26,27,28);2-15H,1H3,(H-,24,25,26,27).
What are the key properties of 2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate?
2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate has a molecular weight of 1934.27 g/mol, XLogP of 20.95, 28 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(3,5-dimethylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate is sourced from PubChem (CID 158275618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).