2-[4-[[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-bis[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate

C66H67F23O19S4 — CID 159648117

IUPAC2-[4-[[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-bis[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate
SMILESCCOC(C)(COc1ccc([S+](c2ccc(OCC(C)(OCOC)C(F)(F)F)cc2)c2ccc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc2)cc1)C(F)(F)F.COCOC(C)(COc1ccc([S+](c2ccc(F)cc2)c2ccc(OCC(C)(OCOC)C(F)(F)F)cc2)cc1)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C33H33F11O9S2.C30H32F7O6S.C3H3F5O4S/c1-5-51-28(2,32(39,40)41)18-49-21-6-12-24(13-7-21)54(25-14-8-22(9-15-25)50-19-29(3,33(42,43)44)52-20-48-4)26-16-10-23(11-17-26)53-27(30(34,35)36)31(37,38)55(45,46)47;1-27(29(32,33)34,42-19-38-3)17-40-22-7-13-25(14-8-22)44(24-11-5-21(31)6-12-24)26-15-9-23(10-16-26)41-18-28(2,30(35,36)37)43-20-39-4;4-2(5,6)1(9)3(7,8)13(10,11)12/h6-17,27H,5,18-20H2,1-4H3;5-16H,17-20H2,1-4H3;1,9H,(H,10,11,12)/q;+1;/p-1
InChIKeyMRFDLJBEDWPPQW-UHFFFAOYSA-M
MW1729.46 g/mol
LogP15.90
Rot. Bonds35

About 2-[4-[[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-bis[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate

2-[4-[[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-bis[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate (PubChem CID 159648117) has the molecular formula C66H67F23O19S4 and a molecular weight of 1729.46 g/mol. Its IUPAC name is 2-[4-[[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-bis[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name2-[4-[[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-bis[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate
PubChem CID159648117
Molecular FormulaC66H67F23O19S4
Molecular Weight1729.46 g/mol
Exact Mass1728.28
IUPAC Name2-[4-[[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-bis[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate
SMILESCCOC(C)(COc1ccc([S+](c2ccc(OCC(C)(OCOC)C(F)(F)F)cc2)c2ccc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc2)cc1)C(F)(F)F.COCOC(C)(COc1ccc([S+](c2ccc(F)cc2)c2ccc(OCC(C)(OCOC)C(F)(F)F)cc2)cc1)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C33H33F11O9S2.C30H32F7O6S.C3H3F5O4S/c1-5-51-28(2,32(39,40)41)18-49-21-6-12-24(13-7-21)54(25-14-8-22(9-15-25)50-19-29(3,33(42,43)44)52-20-48-4)26-16-10-23(11-17-26)53-27(30(34,35)36)31(37,38)55(45,46)47;1-27(29(32,33)34,42-19-38-3)17-40-22-7-13-25(14-8-22)44(24-11-5-21(31)6-12-24)26-15-9-23(10-16-26)41-18-28(2,30(35,36)37)43-20-39-4;4-2(5,6)1(9)3(7,8)13(10,11)12/h6-17,27H,5,18-20H2,1-4H3;5-16H,17-20H2,1-4H3;1,9H,(H,10,11,12)/q;+1;/p-1
InChIKeyMRFDLJBEDWPPQW-UHFFFAOYSA-M
XLogP15.90
TPSA245.39 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds35
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001729.46
LogP ≤ 515.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-[[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-bis[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate with MolForge

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Related Compounds

bis(4-butoxyphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate
CID 160599604
[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-diphenylsulfanium
CID 161025552
[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-(4-methylphenyl)-phenylsulfanium
CID 159209585
[2,4-bis[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium
CID 163920338
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
4-fluorobenzenesulfonate;tris[4-(1-ethoxyethoxy)phenyl]sulfanium
CID 18945711
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis[4-(2-methoxyethoxy)phenyl]sulfanium
CID 157187831
2-(4-diphenylsulfonio-2-hydroxyphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 162423175
1,1,2-trifluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate
CID 162423152
2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium
CID 87124121
[4-(2-methoxyethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium
CID 140916010
1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594394

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-bis[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate?
The IUPAC name of 2-[4-[[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-bis[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate (CID 159648117) is 2-[4-[[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-bis[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for 2-[4-[[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-bis[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate?
The canonical SMILES for 2-[4-[[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-bis[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate is CCOC(C)(COc1ccc([S+](c2ccc(OCC(C)(OCOC)C(F)(F)F)cc2)c2ccc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc2)cc1)C(F)(F)F.COCOC(C)(COc1ccc([S+](c2ccc(F)cc2)c2ccc(OCC(C)(OCOC)C(F)(F)F)cc2)cc1)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-bis[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate?
The InChIKey is MRFDLJBEDWPPQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H33F11O9S2.C30H32F7O6S.C3H3F5O4S/c1-5-51-28(2,32(39,40)41)18-49-21-6-12-24(13-7-21)54(25-14-8-22(9-15-25)50-19-29(3,33(42,43)44)52-20-48-4)26-16-10-23(11-17-26)53-27(30(34,35)36)31(37,38)55(45,46)47;1-27(29(32,33)34,42-19-38-3)17-40-22-7-13-25(14-8-22)44(24-11-5-21(31)6-12-24)26-15-9-23(10-16-26)41-18-28(2,30(35,36)37)43-20-39-4;4-2(5,6)1(9)3(7,8)13(10,11)12/h6-17,27H,5,18-20H2,1-4H3;5-16H,17-20H2,1-4H3;1,9H,(H,10,11,12)/q;+1;/p-1.
What are the key properties of 2-[4-[[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-bis[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate?
2-[4-[[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-bis[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate has a molecular weight of 1729.46 g/mol, XLogP of 15.90, 35 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfonio]phenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-bis[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropoxy]phenyl]sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 159648117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).