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

C106H109F9I6O17S5 — CID 160765815

IUPACbis(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
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccc(I)c(OCC2CCCCC2)c1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccc(I)c(OCC2CCCCC2)c1.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H29S.C20H26I.C18H15S.2C16H19F2IO6S.C10H4F5I3O5S/c1-2-6-12-22(13-7-3-1)23-18-20-26(21-19-23)27(24-14-8-4-9-15-24)25-16-10-5-11-17-25;1-19(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;2*17-16(18,26(21,22)23)10-25-15(20)12-6-7-13(19)14(8-12)24-9-11-4-2-1-3-5-11;11-9(12,13)8(10(14,15)24(20,21)22)23-7(19)4-1-3(16)2-5(17)6(4)18/h4-5,8-11,14-22H,1-3,6-7,12-13H2;7-14H,1-6H3;1-15H;2*6-8,11H,1-5,9-10H2,(H,21,22,23);1-2,8H,(H,20,21,22)/q3*+1;;;/p-3
InChIKeyRYRAOWVVZJLPDA-UHFFFAOYSA-K
MW2747.76 g/mol
LogP25.62
Rot. Bonds27

About 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

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 (PubChem CID 160765815) has the molecular formula C106H109F9I6O17S5 and a molecular weight of 2747.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID160765815
Molecular FormulaC106H109F9I6O17S5
Molecular Weight2747.76 g/mol
Exact Mass2746.04
IUPAC Namebis(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
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccc(I)c(OCC2CCCCC2)c1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccc(I)c(OCC2CCCCC2)c1.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H29S.C20H26I.C18H15S.2C16H19F2IO6S.C10H4F5I3O5S/c1-2-6-12-22(13-7-3-1)23-18-20-26(21-19-23)27(24-14-8-4-9-15-24)25-16-10-5-11-17-25;1-19(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;2*17-16(18,26(21,22)23)10-25-15(20)12-6-7-13(19)14(8-12)24-9-11-4-2-1-3-5-11;11-9(12,13)8(10(14,15)24(20,21)22)23-7(19)4-1-3(16)2-5(17)6(4)18/h4-5,8-11,14-22H,1-3,6-7,12-13H2;7-14H,1-6H3;1-15H;2*6-8,11H,1-5,9-10H2,(H,21,22,23);1-2,8H,(H,20,21,22)/q3*+1;;;/p-3
InChIKeyRYRAOWVVZJLPDA-UHFFFAOYSA-K
XLogP25.62
TPSA268.96 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002747.76
LogP ≤ 525.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
methyl 3-(cyclohexylmethoxy)-4-iodobenzoate
CID 162393023
2-(4-butan-2-ylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium
CID 157169705
2-[2,4-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate
CID 140828227
bis(benzyl(trimethyl)azanium);2-(4-chlorobutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;deuterio(fluoro)methane;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2,3,5-triiodobenzoic acid
CID 159355615
1,1,3,3,3-pentafluoro-2-[1-(2,3,5-triiodobenzoyl)piperidine-4-carbonyl]oxypropane-1-sulfonate
CID 167388229
1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonate
CID 170527081
(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
[4-[1-(2-cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium
CID 157496902
1,1,3,3,3-pentafluoro-2-[4-(oxiran-2-ylmethoxy)naphthalene-1-carbonyl]oxypropane-1-sulfonate
CID 164777737

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccc(I)c(OCC2CCCCC2)c1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccc(I)c(OCC2CCCCC2)c1.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is RYRAOWVVZJLPDA-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H29S.C20H26I.C18H15S.2C16H19F2IO6S.C10H4F5I3O5S/c1-2-6-12-22(13-7-3-1)23-18-20-26(21-19-23)27(24-14-8-4-9-15-24)25-16-10-5-11-17-25;1-19(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;2*17-16(18,26(21,22)23)10-25-15(20)12-6-7-13(19)14(8-12)24-9-11-4-2-1-3-5-11;11-9(12,13)8(10(14,15)24(20,21)22)23-7(19)4-1-3(16)2-5(17)6(4)18/h4-5,8-11,14-22H,1-3,6-7,12-13H2;7-14H,1-6H3;1-15H;2*6-8,11H,1-5,9-10H2,(H,21,22,23);1-2,8H,(H,20,21,22)/q3*+1;;;/p-3.
What are the key properties of 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?
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 has a molecular weight of 2747.76 g/mol, XLogP of 25.62, 27 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160765815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).