bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium

C66H71F12IO15S5 — CID 160647258

IUPACbis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium
SMILESC=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.C[S+](C)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H26I.C18H15S.C8H11S.2C7H7F5O5S.C6H8F2O5S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)8-6-4-3-5-7-8;2*1-3(2)4(13)17-5(6(8,9)10)7(11,12)18(14,15)16;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h7-14H,1-6H3;1-15H;3-7H,1-2H3;2*5H,1H2,2H3,(H,14,15,16);1,3H2,2H3,(H,10,11,12)/q3*+1;;;/p-3
InChIKeyRJYHCWVHJFFIBA-UHFFFAOYSA-K
MW1619.49 g/mol
LogP11.71
Rot. Bonds18

About bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium

bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium (PubChem CID 160647258) has the molecular formula C66H71F12IO15S5 and a molecular weight of 1619.49 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium
PubChem CID160647258
Molecular FormulaC66H71F12IO15S5
Molecular Weight1619.49 g/mol
Exact Mass1618.22
IUPAC Namebis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium
SMILESC=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.C[S+](C)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H26I.C18H15S.C8H11S.2C7H7F5O5S.C6H8F2O5S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)8-6-4-3-5-7-8;2*1-3(2)4(13)17-5(6(8,9)10)7(11,12)18(14,15)16;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h7-14H,1-6H3;1-15H;3-7H,1-2H3;2*5H,1H2,2H3,(H,14,15,16);1,3H2,2H3,(H,10,11,12)/q3*+1;;;/p-3
InChIKeyRJYHCWVHJFFIBA-UHFFFAOYSA-K
XLogP11.71
TPSA250.50 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001619.49
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 87943586
(4-tert-butylphenyl)-diphenylsulfanium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(dimethyl(phenyl)sulfanium);1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate
CID 159299172
2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium
CID 87124121
bis(4-tert-butylphenyl)iodanium;bis(trifluoromethanesulfonate);triphenylsulfanium
CID 161153054
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triphenylphosphanium
CID 161059869
2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;dimethyl(phenyl)sulfanium
CID 158104341
2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;bis(2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate);1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate;pentakis(triphenylsulfanium)
CID 158779205
bis(4-tert-butylphenyl)iodanium;bis(2-[3-(cyclohexylmethoxy)-4-iodobenzoyl]oxy-1,1-difluoroethanesulfonate);(4-cyclooctylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;triphenylsulfanium
CID 160765815
bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate
CID 159324580
2-[4-(2,2-difluoropropoxy)butoxy]-1,1-difluoroethanesulfonate;1,1,3,3,3-pentafluoro-2-[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butanoyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyloxy)butoxycarbonyloxy]propane-1-sulfonate;octakis(triphenylsulfanium)
CID 162048379
1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)butanoyloxy]propane-1-sulfonate
CID 59222770
2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
CID 172791734

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium?
The IUPAC name of bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium (CID 160647258) is bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium.
What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium?
The canonical SMILES for bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium is C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.C[S+](C)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium?
The InChIKey is RJYHCWVHJFFIBA-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H26I.C18H15S.C8H11S.2C7H7F5O5S.C6H8F2O5S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)8-6-4-3-5-7-8;2*1-3(2)4(13)17-5(6(8,9)10)7(11,12)18(14,15)16;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h7-14H,1-6H3;1-15H;3-7H,1-2H3;2*5H,1H2,2H3,(H,14,15,16);1,3H2,2H3,(H,10,11,12)/q3*+1;;;/p-3.
What are the key properties of bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium?
bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium has a molecular weight of 1619.49 g/mol, XLogP of 11.71, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)iodanium;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;dimethyl(phenyl)sulfanium;bis(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium is sourced from PubChem (CID 160647258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).