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

C137H145F13O25S10 — CID 157196720

IUPAC2-[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
SMILESCC(Oc1ccc([S+](c2ccc(C3CCCCC3)cc2)c2ccc(C3CCCCC3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(OC3CCCC3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(OCC(F)(F)F)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CCCCCOc1ccc([S+](c2ccccc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)cc1.CCCCOc1ccc([S+](c2ccc(OCCCC)cc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C33H38F2O4S2.C29H34F2O6S2.C26H26F2O5S2.C26H28F2O5S2.C23H19F5O5S2/c1-24(33(34,35)41(36,37)38)39-29-16-22-32(23-17-29)40(30-18-12-27(13-19-30)25-8-4-2-5-9-25)31-20-14-28(15-21-31)26-10-6-3-7-11-26;1-4-6-20-35-23-8-14-26(15-9-23)38(27-16-10-24(11-17-27)36-21-7-5-2)28-18-12-25(13-19-28)37-22(3)29(30,31)39(32,33)34;1-19(26(27,28)35(29,30)31)32-21-11-15-24(16-12-21)34(23-9-3-2-4-10-23)25-17-13-22(14-18-25)33-20-7-5-6-8-20;1-3-4-8-19-32-21-11-15-24(16-12-21)34(23-9-6-5-7-10-23)25-17-13-22(14-18-25)33-20(2)26(27,28)35(29,30)31;1-16(23(27,28)35(29,30)31)33-18-9-13-21(14-10-18)34(19-5-3-2-4-6-19)20-11-7-17(8-12-20)32-15-22(24,25)26/h12-26H,2-11H2,1H3;8-19,22H,4-7,20-21H2,1-3H3;2-4,9-20H,5-8H2,1H3;5-7,9-18,20H,3-4,8,19H2,1-2H3;2-14,16H,15H2,1H3
InChIKeyAQIGTEZJLBIEPI-UHFFFAOYSA-N
MW2759.29 g/mol
LogP33.72
Rot. Bonds54

About 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

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 (PubChem CID 157196720) has the molecular formula C137H145F13O25S10 and a molecular weight of 2759.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID157196720
Molecular FormulaC137H145F13O25S10
Molecular Weight2759.29 g/mol
Exact Mass2756.71
IUPAC Name2-[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
SMILESCC(Oc1ccc([S+](c2ccc(C3CCCCC3)cc2)c2ccc(C3CCCCC3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(OC3CCCC3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(OCC(F)(F)F)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CCCCCOc1ccc([S+](c2ccccc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)cc1.CCCCOc1ccc([S+](c2ccc(OCCCC)cc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C33H38F2O4S2.C29H34F2O6S2.C26H26F2O5S2.C26H28F2O5S2.C23H19F5O5S2/c1-24(33(34,35)41(36,37)38)39-29-16-22-32(23-17-29)40(30-18-12-27(13-19-30)25-8-4-2-5-9-25)31-20-14-28(15-21-31)26-10-6-3-7-11-26;1-4-6-20-35-23-8-14-26(15-9-23)38(27-16-10-24(11-17-27)36-21-7-5-2)28-18-12-25(13-19-28)37-22(3)29(30,31)39(32,33)34;1-19(26(27,28)35(29,30)31)32-21-11-15-24(16-12-21)34(23-9-3-2-4-10-23)25-17-13-22(14-18-25)33-20-7-5-6-8-20;1-3-4-8-19-32-21-11-15-24(16-12-21)34(23-9-6-5-7-10-23)25-17-13-22(14-18-25)33-20(2)26(27,28)35(29,30)31;1-16(23(27,28)35(29,30)31)33-18-9-13-21(14-10-18)34(19-5-3-2-4-6-19)20-11-7-17(8-12-20)32-15-22(24,25)26/h12-26H,2-11H2,1H3;8-19,22H,4-7,20-21H2,1-3H3;2-4,9-20H,5-8H2,1H3;5-7,9-18,20H,3-4,8,19H2,1-2H3;2-14,16H,15H2,1H3
InChIKeyAQIGTEZJLBIEPI-UHFFFAOYSA-N
XLogP33.72
TPSA378.30 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds54
Heavy Atoms185
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002759.29
LogP ≤ 533.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

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-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 with MolForge

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Related Compounds

bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
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
bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate
CID 175756760
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium;(4-butoxyphenyl)-diphenylsulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 159162690
bis(4-fluorophenyl)-phenylsulfanium;(4-butoxyphenyl)-diphenylsulfanium;(4-cyclopentyloxyphenyl)-diphenylsulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methoxyethoxy)phenyl]-diphenylsulfanium;tris(4-fluorophenyl)sulfanium
CID 159765860
trifluoromethanesulfonate;tris(4-cyclohexyloxyphenyl)sulfanium
CID 157112654
1-cyclohexyl-4-heptoxybenzene
CID 56628106
bis(4-butan-2-ylbenzenesulfonate);1-butan-2-yl-4-[1-[2-(4-cyclohexylphenoxy)ethoxy]ethoxy]benzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;bis(4-butan-2-ylphenol);bis(triphenylsulfanium)
CID 160574723
bis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate
CID 22342239
diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate
CID 172843882
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium
CID 157187829

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(Oc1ccc([S+](c2ccc(C3CCCCC3)cc2)c2ccc(C3CCCCC3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(OC3CCCC3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccccc2)c2ccc(OCC(F)(F)F)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CCCCCOc1ccc([S+](c2ccccc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)cc1.CCCCOc1ccc([S+](c2ccc(OCCCC)cc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of 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?
The InChIKey is AQIGTEZJLBIEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2O4S2.C29H34F2O6S2.C26H26F2O5S2.C26H28F2O5S2.C23H19F5O5S2/c1-24(33(34,35)41(36,37)38)39-29-16-22-32(23-17-29)40(30-18-12-27(13-19-30)25-8-4-2-5-9-25)31-20-14-28(15-21-31)26-10-6-3-7-11-26;1-4-6-20-35-23-8-14-26(15-9-23)38(27-16-10-24(11-17-27)36-21-7-5-2)28-18-12-25(13-19-28)37-22(3)29(30,31)39(32,33)34;1-19(26(27,28)35(29,30)31)32-21-11-15-24(16-12-21)34(23-9-3-2-4-10-23)25-17-13-22(14-18-25)33-20-7-5-6-8-20;1-3-4-8-19-32-21-11-15-24(16-12-21)34(23-9-6-5-7-10-23)25-17-13-22(14-18-25)33-20(2)26(27,28)35(29,30)31;1-16(23(27,28)35(29,30)31)33-18-9-13-21(14-10-18)34(19-5-3-2-4-6-19)20-11-7-17(8-12-20)32-15-22(24,25)26/h12-26H,2-11H2,1H3;8-19,22H,4-7,20-21H2,1-3H3;2-4,9-20H,5-8H2,1H3;5-7,9-18,20H,3-4,8,19H2,1-2H3;2-14,16H,15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 2759.29 g/mol, XLogP of 33.72, 54 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157196720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).