bis(4-tert-butylphenyl)iodanium;2-decoxy-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-octoxy-2-oxoethanesulfonate;1,1-difluoro-2-oxodecane-1-sulfonate;1,1-difluoro-2-oxo-2-tetradecoxyethanesulfonate;1,1-difluoro-2-oxo-2-tridecoxyethanesulfonate;(4-ethoxyphenyl)-diphenylsulfanium;2-[(3-ethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)

C191H239F12IO30S11 — CID 159158559

IUPACbis(4-tert-butylphenyl)iodanium;2-decoxy-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-octoxy-2-oxoethanesulfonate;1,1-difluoro-2-oxodecane-1-sulfonate;1,1-difluoro-2-oxo-2-tetradecoxyethanesulfonate;1,1-difluoro-2-oxo-2-tridecoxyethanesulfonate;(4-ethoxyphenyl)-diphenylsulfanium;2-[(3-ethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCC12CC3CC(C1)CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCCCCCCCC(=O)C(F)(F)S(=O)(=O)[O-].CCCCCCCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCCCCCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCCCCCCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H26I.C20H19OS.C19H17S.3C18H15S.C16H30F2O5S.C15H22F2O5S.C15H28F2O5S.C12H22F2O5S.C10H18F2O5S.C10H18F2O4S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-2-21-17-13-15-20(16-14-17)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-15(19)16(17,18)24(20,21)22;1-2-13-4-10-3-11(5-13)7-14(6-10,8-13)9-22-12(18)15(16,17)23(19,20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-22-14(18)15(16,17)23(19,20)21;1-2-3-4-5-6-7-8-9-10-19-11(15)12(13,14)20(16,17)18;1-2-3-4-5-6-7-8-17-9(13)10(11,12)18(14,15)16;1-2-3-4-5-6-7-8-9(13)10(11,12)17(14,15)16/h7-14H,1-6H3;3-16H,2H2,1H3;2-15H,1H3;3*1-15H;2-14H2,1H3,(H,20,21,22);10-11H,2-9H2,1H3,(H,19,20,21);2-13H2,1H3,(H,19,20,21);2-10H2,1H3,(H,16,17,18);2-8H2,1H3,(H,14,15,16);2-8H2,1H3,(H,14,15,16)/q6*+1;;;;;;/p-6
InChIKeyKKEXFMCTGOJSAD-UHFFFAOYSA-H
MW3722.60 g/mol
LogP45.32
Rot. Bonds82

About bis(4-tert-butylphenyl)iodanium;2-decoxy-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-octoxy-2-oxoethanesulfonate;1,1-difluoro-2-oxodecane-1-sulfonate;1,1-difluoro-2-oxo-2-tetradecoxyethanesulfonate;1,1-difluoro-2-oxo-2-tridecoxyethanesulfonate;(4-ethoxyphenyl)-diphenylsulfanium;2-[(3-ethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)

bis(4-tert-butylphenyl)iodanium;2-decoxy-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-octoxy-2-oxoethanesulfonate;1,1-difluoro-2-oxodecane-1-sulfonate;1,1-difluoro-2-oxo-2-tetradecoxyethanesulfonate;1,1-difluoro-2-oxo-2-tridecoxyethanesulfonate;(4-ethoxyphenyl)-diphenylsulfanium;2-[(3-ethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium) (PubChem CID 159158559) has the molecular formula C191H239F12IO30S11 and a molecular weight of 3722.60 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;2-decoxy-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-octoxy-2-oxoethanesulfonate;1,1-difluoro-2-oxodecane-1-sulfonate;1,1-difluoro-2-oxo-2-tetradecoxyethanesulfonate;1,1-difluoro-2-oxo-2-tridecoxyethanesulfonate;(4-ethoxyphenyl)-diphenylsulfanium;2-[(3-ethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium).

Molecular Properties

Compound Namebis(4-tert-butylphenyl)iodanium;2-decoxy-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-octoxy-2-oxoethanesulfonate;1,1-difluoro-2-oxodecane-1-sulfonate;1,1-difluoro-2-oxo-2-tetradecoxyethanesulfonate;1,1-difluoro-2-oxo-2-tridecoxyethanesulfonate;(4-ethoxyphenyl)-diphenylsulfanium;2-[(3-ethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)
PubChem CID159158559
Molecular FormulaC191H239F12IO30S11
Molecular Weight3722.60 g/mol
Exact Mass3719.30
IUPAC Namebis(4-tert-butylphenyl)iodanium;2-decoxy-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-octoxy-2-oxoethanesulfonate;1,1-difluoro-2-oxodecane-1-sulfonate;1,1-difluoro-2-oxo-2-tetradecoxyethanesulfonate;1,1-difluoro-2-oxo-2-tridecoxyethanesulfonate;(4-ethoxyphenyl)-diphenylsulfanium;2-[(3-ethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCC12CC3CC(C1)CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCCCCCCCC(=O)C(F)(F)S(=O)(=O)[O-].CCCCCCCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCCCCCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCCCCCCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H26I.C20H19OS.C19H17S.3C18H15S.C16H30F2O5S.C15H22F2O5S.C15H28F2O5S.C12H22F2O5S.C10H18F2O5S.C10H18F2O4S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-2-21-17-13-15-20(16-14-17)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-15(19)16(17,18)24(20,21)22;1-2-13-4-10-3-11(5-13)7-14(6-10,8-13)9-22-12(18)15(16,17)23(19,20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-22-14(18)15(16,17)23(19,20)21;1-2-3-4-5-6-7-8-9-10-19-11(15)12(13,14)20(16,17)18;1-2-3-4-5-6-7-8-17-9(13)10(11,12)18(14,15)16;1-2-3-4-5-6-7-8-9(13)10(11,12)17(14,15)16/h7-14H,1-6H3;3-16H,2H2,1H3;2-15H,1H3;3*1-15H;2-14H2,1H3,(H,20,21,22);10-11H,2-9H2,1H3,(H,19,20,21);2-13H2,1H3,(H,19,20,21);2-10H2,1H3,(H,16,17,18);2-8H2,1H3,(H,14,15,16);2-8H2,1H3,(H,14,15,16)/q6*+1;;;;;;/p-6
InChIKeyKKEXFMCTGOJSAD-UHFFFAOYSA-H
XLogP45.32
TPSA501.00 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds82
Heavy Atoms245
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003722.60
LogP ≤ 545.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(4-tert-butylphenyl)iodanium;2-decoxy-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-octoxy-2-oxoethanesulfonate;1,1-difluoro-2-oxodecane-1-sulfonate;1,1-difluoro-2-oxo-2-tetradecoxyethanesulfonate;1,1-difluoro-2-oxo-2-tridecoxyethanesulfonate;(4-ethoxyphenyl)-diphenylsulfanium;2-[(3-ethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium) with MolForge

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Launch Full Analysis

Related Compounds

[4-[Bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenyl] adamantane-1-carboxylate
CID 14848575
Trifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium
CID 19813737
[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(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21965037
Trifluoromethylsulfonyl-[tris[4-(adamantane-1-carbonyloxy)phenyl]-lambda4-sulfanyl]oxidanium
CID 57004424
1-[4-[4-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 57616659
1-Methyl-4-[4-[4-[4-[4-[4-[4-[1,1,3,3-tetrafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene
CID 57616677
1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-[(Z)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 59533676
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium
CID 87298883
[1-[Diphenyl-(4-prop-2-enoyloxyphenyl)-lambda4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 87298885
Bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate
CID 87387748

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)iodanium;2-decoxy-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-octoxy-2-oxoethanesulfonate;1,1-difluoro-2-oxodecane-1-sulfonate;1,1-difluoro-2-oxo-2-tetradecoxyethanesulfonate;1,1-difluoro-2-oxo-2-tridecoxyethanesulfonate;(4-ethoxyphenyl)-diphenylsulfanium;2-[(3-ethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)?
The IUPAC name of bis(4-tert-butylphenyl)iodanium;2-decoxy-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-octoxy-2-oxoethanesulfonate;1,1-difluoro-2-oxodecane-1-sulfonate;1,1-difluoro-2-oxo-2-tetradecoxyethanesulfonate;1,1-difluoro-2-oxo-2-tridecoxyethanesulfonate;(4-ethoxyphenyl)-diphenylsulfanium;2-[(3-ethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium) (CID 159158559) is bis(4-tert-butylphenyl)iodanium;2-decoxy-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-octoxy-2-oxoethanesulfonate;1,1-difluoro-2-oxodecane-1-sulfonate;1,1-difluoro-2-oxo-2-tetradecoxyethanesulfonate;1,1-difluoro-2-oxo-2-tridecoxyethanesulfonate;(4-ethoxyphenyl)-diphenylsulfanium;2-[(3-ethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium).
What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;2-decoxy-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-octoxy-2-oxoethanesulfonate;1,1-difluoro-2-oxodecane-1-sulfonate;1,1-difluoro-2-oxo-2-tetradecoxyethanesulfonate;1,1-difluoro-2-oxo-2-tridecoxyethanesulfonate;(4-ethoxyphenyl)-diphenylsulfanium;2-[(3-ethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)?
The canonical SMILES for bis(4-tert-butylphenyl)iodanium;2-decoxy-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-octoxy-2-oxoethanesulfonate;1,1-difluoro-2-oxodecane-1-sulfonate;1,1-difluoro-2-oxo-2-tetradecoxyethanesulfonate;1,1-difluoro-2-oxo-2-tridecoxyethanesulfonate;(4-ethoxyphenyl)-diphenylsulfanium;2-[(3-ethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium) is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCC12CC3CC(C1)CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCCCCCCCC(=O)C(F)(F)S(=O)(=O)[O-].CCCCCCCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCCCCCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCCCCCCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)iodanium;2-decoxy-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-octoxy-2-oxoethanesulfonate;1,1-difluoro-2-oxodecane-1-sulfonate;1,1-difluoro-2-oxo-2-tetradecoxyethanesulfonate;1,1-difluoro-2-oxo-2-tridecoxyethanesulfonate;(4-ethoxyphenyl)-diphenylsulfanium;2-[(3-ethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)?
The InChIKey is KKEXFMCTGOJSAD-UHFFFAOYSA-H. The full InChI is InChI=1S/C20H26I.C20H19OS.C19H17S.3C18H15S.C16H30F2O5S.C15H22F2O5S.C15H28F2O5S.C12H22F2O5S.C10H18F2O5S.C10H18F2O4S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-2-21-17-13-15-20(16-14-17)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-15(19)16(17,18)24(20,21)22;1-2-13-4-10-3-11(5-13)7-14(6-10,8-13)9-22-12(18)15(16,17)23(19,20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-22-14(18)15(16,17)23(19,20)21;1-2-3-4-5-6-7-8-9-10-19-11(15)12(13,14)20(16,17)18;1-2-3-4-5-6-7-8-17-9(13)10(11,12)18(14,15)16;1-2-3-4-5-6-7-8-9(13)10(11,12)17(14,15)16/h7-14H,1-6H3;3-16H,2H2,1H3;2-15H,1H3;3*1-15H;2-14H2,1H3,(H,20,21,22);10-11H,2-9H2,1H3,(H,19,20,21);2-13H2,1H3,(H,19,20,21);2-10H2,1H3,(H,16,17,18);2-8H2,1H3,(H,14,15,16);2-8H2,1H3,(H,14,15,16)/q6*+1;;;;;;/p-6.
What are the key properties of bis(4-tert-butylphenyl)iodanium;2-decoxy-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-octoxy-2-oxoethanesulfonate;1,1-difluoro-2-oxodecane-1-sulfonate;1,1-difluoro-2-oxo-2-tetradecoxyethanesulfonate;1,1-difluoro-2-oxo-2-tridecoxyethanesulfonate;(4-ethoxyphenyl)-diphenylsulfanium;2-[(3-ethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)?
bis(4-tert-butylphenyl)iodanium;2-decoxy-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-octoxy-2-oxoethanesulfonate;1,1-difluoro-2-oxodecane-1-sulfonate;1,1-difluoro-2-oxo-2-tetradecoxyethanesulfonate;1,1-difluoro-2-oxo-2-tridecoxyethanesulfonate;(4-ethoxyphenyl)-diphenylsulfanium;2-[(3-ethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium) has a molecular weight of 3722.60 g/mol, XLogP of 45.32, 82 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)iodanium;2-decoxy-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-octoxy-2-oxoethanesulfonate;1,1-difluoro-2-oxodecane-1-sulfonate;1,1-difluoro-2-oxo-2-tetradecoxyethanesulfonate;1,1-difluoro-2-oxo-2-tridecoxyethanesulfonate;(4-ethoxyphenyl)-diphenylsulfanium;2-[(3-ethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium) is sourced from PubChem (CID 159158559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).