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

C120H120F10O29S10 — CID 157187826

IUPAC2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-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-].COCCOc1ccc([S+](c2ccc(OCCOC)cc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)cc1.COCCOc1ccc([S+](c2ccccc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)cc1.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
InChIInChI=1S/C27H30F2O8S2.C27H30F2O4S2.C24H24F2O6S2.C21H18F2O6S2.C21H18F2O5S2/c1-20(27(28,29)39(30,31)32)37-23-8-14-26(15-9-23)38(24-10-4-21(5-11-24)35-18-16-33-2)25-12-6-22(7-13-25)36-19-17-34-3;1-16-8-17(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;1-18(24(25,26)34(27,28)29)32-20-10-14-23(15-11-20)33(21-6-4-3-5-7-21)22-12-8-19(9-13-22)31-17-16-30-2;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/h4-15,20H,16-19H2,1-3H3;8-15,22H,1-7H3;3-15,18H,16-17H2,1-2H3;2-14H,1H3,(H2-,24,25,26,27,28);2-15H,1H3,(H-,24,25,26,27)
InChIKeyAPIFOVAJGFJEGV-UHFFFAOYSA-N
MW2536.90 g/mol
LogP24.48
Rot. Bonds47

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

2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate (PubChem CID 157187826) has the molecular formula C120H120F10O29S10 and a molecular weight of 2536.90 g/mol. Its IUPAC name is 2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-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(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate
PubChem CID157187826
Molecular FormulaC120H120F10O29S10
Molecular Weight2536.90 g/mol
Exact Mass2534.50
IUPAC Name2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-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-].COCCOc1ccc([S+](c2ccc(OCCOC)cc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)cc1.COCCOc1ccc([S+](c2ccccc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)cc1.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
InChIInChI=1S/C27H30F2O8S2.C27H30F2O4S2.C24H24F2O6S2.C21H18F2O6S2.C21H18F2O5S2/c1-20(27(28,29)39(30,31)32)37-23-8-14-26(15-9-23)38(24-10-4-21(5-11-24)35-18-16-33-2)25-12-6-22(7-13-25)36-19-17-34-3;1-16-8-17(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;1-18(24(25,26)34(27,28)29)32-20-10-14-23(15-11-20)33(21-6-4-3-5-7-21)22-12-8-19(9-13-22)31-17-16-30-2;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/h4-15,20H,16-19H2,1-3H3;8-15,22H,1-7H3;3-15,18H,16-17H2,1-2H3;2-14H,1H3,(H2-,24,25,26,27,28);2-15H,1H3,(H-,24,25,26,27)
InChIKeyAPIFOVAJGFJEGV-UHFFFAOYSA-N
XLogP24.48
TPSA448.22 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds47
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002536.90
LogP ≤ 524.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

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

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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
CID 156015095
25,26,27-Trihydroxy-28-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid
CID 137348977
25,27-Dihydroxy-26,28-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid
CID 137348978
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-Vinyloxyethoxy-3,5-dimethylphenyldi(4-t-butylphenyl)sulfonium perfluorobutanesulfonate
CID 87574591
[Bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87574592
4-Vinyloxyethoxy-3,5-dimethylphenyldiphenylsulfonium perfluorobutanesulfonate salt
CID 87781844
[[4-(2-Ethenoxyethoxy)-3,5-dimethylphenyl]-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87781845
[5-Methylsulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanesulfonic acid
CID 88292855
[2-[4-[3,5-Dimethyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]sulfonyl-2,6-dimethylphenoxy]-5-(3-methoxysulfonyl-4-methylphenyl)sulfonylphenyl]methanesulfonic acid
CID 88292881
[5-[4-(2,6-Dimethyl-4-methylsulfonylphenoxy)-3-methoxysulfonylphenyl]sulfonyl-2-[4-[3,5-dimethyl-4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]sulfonyl-2,6-dimethylphenoxy]phenyl]methanesulfonic acid
CID 88292887
2-[10-[4-(1,2-Diphenylbut-1-enyl)phenoxy]-1,1,1,2,2-pentafluorodecan-5-yl]sulfonyl-4-[1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 88343995

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(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-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(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate (CID 157187826) is 2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-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(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-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(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-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-].COCCOc1ccc([S+](c2ccc(OCCOC)cc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)cc1.COCCOc1ccc([S+](c2ccccc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)cc1.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.
What is the InChIKey of 2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate?
The InChIKey is APIFOVAJGFJEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2O8S2.C27H30F2O4S2.C24H24F2O6S2.C21H18F2O6S2.C21H18F2O5S2/c1-20(27(28,29)39(30,31)32)37-23-8-14-26(15-9-23)38(24-10-4-21(5-11-24)35-18-16-33-2)25-12-6-22(7-13-25)36-19-17-34-3;1-16-8-17(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;1-18(24(25,26)34(27,28)29)32-20-10-14-23(15-11-20)33(21-6-4-3-5-7-21)22-12-8-19(9-13-22)31-17-16-30-2;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/h4-15,20H,16-19H2,1-3H3;8-15,22H,1-7H3;3-15,18H,16-17H2,1-2H3;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(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate?
2-[4-bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate has a molecular weight of 2536.90 g/mol, XLogP of 24.48, 47 rotatable bonds, 3 hydrogen bond donors, and 29 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(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate is sourced from PubChem (CID 157187826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).