2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-[4-(2-methoxyethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate

C106H116F8O30S8 — CID 158500629

IUPAC2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-[4-(2-methoxyethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate
SMILESCOCCOCCOc1ccc([S+](c2ccc(OCCOC)cc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)cc1.COCCOCCOc1ccc([S+](c2ccccc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)cc1.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
InChIInChI=1S/C29H34F2O9S2.C27H30F2O8S2.C26H28F2O7S2.C24H24F2O6S2/c1-22(29(30,31)42(32,33)34)40-25-8-14-28(15-9-25)41(26-10-4-23(5-11-26)38-20-17-36-3)27-12-6-24(7-13-27)39-21-19-37-18-16-35-2;1-20(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;1-20(26(27,28)37(29,30)31)35-22-10-14-25(15-11-22)36(23-6-4-3-5-7-23)24-12-8-21(9-13-24)34-19-18-33-17-16-32-2;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/h4-15,22H,16-21H2,1-3H3;4-15,20H,16-19H2,1-3H3;3-15,20H,16-19H2,1-2H3;3-15,18H,16-17H2,1-2H3
InChIKeyHJVQKHLTINDSMX-UHFFFAOYSA-N
MW2278.58 g/mol
LogP18.93
Rot. Bonds58

About 2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-[4-(2-methoxyethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate

2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-[4-(2-methoxyethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate (PubChem CID 158500629) has the molecular formula C106H116F8O30S8 and a molecular weight of 2278.58 g/mol. Its IUPAC name is 2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-[4-(2-methoxyethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-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[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-[4-(2-methoxyethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate
PubChem CID158500629
Molecular FormulaC106H116F8O30S8
Molecular Weight2278.58 g/mol
Exact Mass2276.52
IUPAC Name2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-[4-(2-methoxyethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate
SMILESCOCCOCCOc1ccc([S+](c2ccc(OCCOC)cc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)cc1.COCCOCCOc1ccc([S+](c2ccccc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)cc1.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
InChIInChI=1S/C29H34F2O9S2.C27H30F2O8S2.C26H28F2O7S2.C24H24F2O6S2/c1-22(29(30,31)42(32,33)34)40-25-8-14-28(15-9-25)41(26-10-4-23(5-11-26)38-20-17-36-3)27-12-6-24(7-13-27)39-21-19-37-18-16-35-2;1-20(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;1-20(26(27,28)37(29,30)31)35-22-10-14-25(15-11-22)36(23-6-4-3-5-7-23)24-12-8-21(9-13-24)34-19-18-33-17-16-32-2;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/h4-15,22H,16-21H2,1-3H3;4-15,20H,16-19H2,1-3H3;3-15,20H,16-19H2,1-2H3;3-15,18H,16-17H2,1-2H3
InChIKeyHJVQKHLTINDSMX-UHFFFAOYSA-N
XLogP18.93
TPSA394.94 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds58
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002278.58
LogP ≤ 518.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

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[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-[4-(2-methoxyethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-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

[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium
CID 158077425
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium
CID 157187829
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis[4-(2-methoxyethoxy)phenyl]sulfanium
CID 157187831
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
2-[4-bis(4-butoxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-cyclopentyloxyphenyl)-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-pentoxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate
CID 157196720
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate
CID 175756760
1,1-difluoro-2-[4-methyl-2-(2-methylprop-2-enoyloxy)pentanoyl]oxyethanesulfonate;1,1-difluoro-5-methyl-4-oxohex-5-ene-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium
CID 157376942
[4-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium
CID 156683914
2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate
CID 154594594
diphenyl-[4-(2-propan-2-yloxyethoxy)phenyl]sulfanium
CID 59584286
[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 157134999

Frequently Asked Questions

What is the IUPAC name of 2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-[4-(2-methoxyethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-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[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-[4-(2-methoxyethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate (CID 158500629) is 2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-[4-(2-methoxyethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-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[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-[4-(2-methoxyethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-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[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-[4-(2-methoxyethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate is COCCOCCOc1ccc([S+](c2ccc(OCCOC)cc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)cc1.COCCOCCOc1ccc([S+](c2ccccc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)cc1.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.
What is the InChIKey of 2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-[4-(2-methoxyethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate?
The InChIKey is HJVQKHLTINDSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2O9S2.C27H30F2O8S2.C26H28F2O7S2.C24H24F2O6S2/c1-22(29(30,31)42(32,33)34)40-25-8-14-28(15-9-25)41(26-10-4-23(5-11-26)38-20-17-36-3)27-12-6-24(7-13-27)39-21-19-37-18-16-35-2;1-20(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;1-20(26(27,28)37(29,30)31)35-22-10-14-25(15-11-22)36(23-6-4-3-5-7-23)24-12-8-21(9-13-24)34-19-18-33-17-16-32-2;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/h4-15,22H,16-21H2,1-3H3;4-15,20H,16-19H2,1-3H3;3-15,20H,16-19H2,1-2H3;3-15,18H,16-17H2,1-2H3.
What are the key properties of 2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-[4-(2-methoxyethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate?
2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-[4-(2-methoxyethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate has a molecular weight of 2278.58 g/mol, XLogP of 18.93, 58 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-[4-(2-methoxyethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate is sourced from PubChem (CID 158500629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).