2-[4-bis(4-butoxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate

C124H141F11O19S8 — CID 157315723

IUPAC2-[4-bis(4-butoxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-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(OCC(F)(F)F)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC1CC(c2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C4CC(C)CC(C)(C)C4)cc3)cc2)CC(C)(C)C1.CCCCOc1ccc([S+](c2ccc(OCCCC)cc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C39H50F2O4S2.C33H38F2O4S2.C29H34F2O6S2.C23H19F5O5S2/c1-26-20-31(24-37(4,5)22-26)29-8-14-34(15-9-29)46(35-16-10-30(11-17-35)32-21-27(2)23-38(6,7)25-32)36-18-12-33(13-19-36)45-28(3)39(40,41)47(42,43)44;1-24(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;1-16(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/h8-19,26-28,31-32H,20-25H2,1-7H3;12-26H,2-11H2,1H3;8-19,22H,4-7,20-21H2,1-3H3;2-14,16H,15H2,1H3
InChIKeyBDOJZDHYVQEFJI-UHFFFAOYSA-N
MW2400.99 g/mol
LogP32.00
Rot. Bonds42

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-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-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-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate (PubChem CID 157315723) has the molecular formula C124H141F11O19S8 and a molecular weight of 2400.99 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-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-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-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate
PubChem CID157315723
Molecular FormulaC124H141F11O19S8
Molecular Weight2400.99 g/mol
Exact Mass2398.77
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-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-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(OCC(F)(F)F)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC1CC(c2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C4CC(C)CC(C)(C)C4)cc3)cc2)CC(C)(C)C1.CCCCOc1ccc([S+](c2ccc(OCCCC)cc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C39H50F2O4S2.C33H38F2O4S2.C29H34F2O6S2.C23H19F5O5S2/c1-26-20-31(24-37(4,5)22-26)29-8-14-34(15-9-29)46(35-16-10-30(11-17-35)32-21-27(2)23-38(6,7)25-32)36-18-12-33(13-19-36)45-28(3)39(40,41)47(42,43)44;1-24(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;1-16(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/h8-19,26-28,31-32H,20-25H2,1-7H3;12-26H,2-11H2,1H3;8-19,22H,4-7,20-21H2,1-3H3;2-14,16H,15H2,1H3
InChIKeyBDOJZDHYVQEFJI-UHFFFAOYSA-N
XLogP32.00
TPSA293.41 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds42
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002400.99
LogP ≤ 532.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-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

1-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]-4-[4-(trifluoromethylsulfonyl)phenoxy]benzene
CID 18996464
1-[4-(Trifluoromethylsulfonyl)phenoxy]-4-[2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]benzene
CID 18996468
[4-[4-Bis(4-methylphenyl)sulfoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863624
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863642
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21863671
[4-[4-[4-[4-Bis(4-methylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;tris(trifluoromethanesulfonate)
CID 21964680
[4-[4-[4-[4-Bis(2,4-dimethylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(2,4-dimethylphenyl)sulfanium;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21964743
[4-[4-[4-[4-Bis(2,4,6-trimethylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(2,4,6-trimethylphenyl)sulfanium;tris(trifluoromethanesulfonate)
CID 21964928
[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
[4-[4-[4-[4-Bis(4-methylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21965037
[4-[4-[4-[4-Bis(2,4-dimethylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(2,4-dimethylphenyl)sulfanium;tris(trifluoromethanesulfonate)
CID 21965085
[4-[(2-Methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 22057146

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-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-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-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate (CID 157315723) 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-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-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-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-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-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-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(OCC(F)(F)F)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC1CC(c2ccc([S+](c3ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C4CC(C)CC(C)(C)C4)cc3)cc2)CC(C)(C)C1.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-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate?
The InChIKey is BDOJZDHYVQEFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50F2O4S2.C33H38F2O4S2.C29H34F2O6S2.C23H19F5O5S2/c1-26-20-31(24-37(4,5)22-26)29-8-14-34(15-9-29)46(35-16-10-30(11-17-35)32-21-27(2)23-38(6,7)25-32)36-18-12-33(13-19-36)45-28(3)39(40,41)47(42,43)44;1-24(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;1-16(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/h8-19,26-28,31-32H,20-25H2,1-7H3;12-26H,2-11H2,1H3;8-19,22H,4-7,20-21H2,1-3H3;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-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-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-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate has a molecular weight of 2400.99 g/mol, XLogP of 32.00, 42 rotatable bonds, 0 hydrogen bond donors, and 19 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-bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate is sourced from PubChem (CID 157315723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).