(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-3-(2-fluoro-5-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-phenyl-3-(2,4,6-triiodobenzoyl)oxypropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)

C155H122F11I9O23S5 — CID 159750344

IUPAC(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-3-(2-fluoro-5-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-phenyl-3-(2,4,6-triiodobenzoyl)oxypropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(OC(=O)c1cc(I)c(O)c(I)c1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1cc(I)cc(I)c1O)C(F)(F)C(=O)[O-].O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])c1c(I)cc(I)cc1I.O=C(OCC(F)(F)C(=O)[O-])c1cc(I)ccc1F.O=C(OCC(F)(F)C(=O)[O-])c1ccc(I)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23S.C18H14OS.3C18H15S.C16H9F2I3O4.C13H12F2I2O5.C12H10F2I2O5.C10H6F3IO4.C10H7F2IO4/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-16(18,15(23)24)13(8-4-2-1-3-5-8)25-14(22)12-10(20)6-9(19)7-11(12)21;1-5(2)10(13(14,15)12(20)21)22-11(19)7-3-6(16)4-8(17)9(7)18;1-11(2,12(13,14)10(19)20)21-9(18)5-3-6(15)8(17)7(16)4-5;11-7-2-1-5(14)3-6(7)8(15)18-4-10(12,13)9(16)17;11-10(12,9(15)16)5-17-8(14)6-1-3-7(13)4-2-6/h4-17H,1-3H3;1-14H;3*1-15H;1-7,13H,(H,23,24);3-5,10,18H,1-2H3,(H,20,21);3-4,17H,1-2H3,(H,19,20);1-3H,4H2,(H,16,17);1-4H,5H2,(H,15,16)/q+1;;3*+1;;;;;/p-4
InChIKeyNDONDJFUSSMTRE-UHFFFAOYSA-J
MW3864.11 g/mol
LogP34.59
Rot. Bonds37

About (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-3-(2-fluoro-5-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-phenyl-3-(2,4,6-triiodobenzoyl)oxypropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)

(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-3-(2-fluoro-5-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-phenyl-3-(2,4,6-triiodobenzoyl)oxypropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium) (PubChem CID 159750344) has the molecular formula C155H122F11I9O23S5 and a molecular weight of 3864.11 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-3-(2-fluoro-5-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-phenyl-3-(2,4,6-triiodobenzoyl)oxypropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium).

Molecular Properties

Compound Name(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-3-(2-fluoro-5-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-phenyl-3-(2,4,6-triiodobenzoyl)oxypropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)
PubChem CID159750344
Molecular FormulaC155H122F11I9O23S5
Molecular Weight3864.11 g/mol
Exact Mass3861.82
IUPAC Name(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-3-(2-fluoro-5-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-phenyl-3-(2,4,6-triiodobenzoyl)oxypropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(OC(=O)c1cc(I)c(O)c(I)c1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1cc(I)cc(I)c1O)C(F)(F)C(=O)[O-].O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])c1c(I)cc(I)cc1I.O=C(OCC(F)(F)C(=O)[O-])c1cc(I)ccc1F.O=C(OCC(F)(F)C(=O)[O-])c1ccc(I)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23S.C18H14OS.3C18H15S.C16H9F2I3O4.C13H12F2I2O5.C12H10F2I2O5.C10H6F3IO4.C10H7F2IO4/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-16(18,15(23)24)13(8-4-2-1-3-5-8)25-14(22)12-10(20)6-9(19)7-11(12)21;1-5(2)10(13(14,15)12(20)21)22-11(19)7-3-6(16)4-8(17)9(7)18;1-11(2,12(13,14)10(19)20)21-9(18)5-3-6(15)8(17)7(16)4-5;11-7-2-1-5(14)3-6(7)8(15)18-4-10(12,13)9(16)17;11-10(12,9(15)16)5-17-8(14)6-1-3-7(13)4-2-6/h4-17H,1-3H3;1-14H;3*1-15H;1-7,13H,(H,23,24);3-5,10,18H,1-2H3,(H,20,21);3-4,17H,1-2H3,(H,19,20);1-3H,4H2,(H,16,17);1-4H,5H2,(H,15,16)/q+1;;3*+1;;;;;/p-4
InChIKeyNDONDJFUSSMTRE-UHFFFAOYSA-J
XLogP34.59
TPSA392.84 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds37
Heavy Atoms203
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003864.11
LogP ≤ 534.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

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'}

Analyze (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-3-(2-fluoro-5-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-phenyl-3-(2,4,6-triiodobenzoyl)oxypropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium) with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-3-(2-fluoro-5-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-phenyl-3-(2,4,6-triiodobenzoyl)oxypropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)?
The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-3-(2-fluoro-5-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-phenyl-3-(2,4,6-triiodobenzoyl)oxypropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium) (CID 159750344) is (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-3-(2-fluoro-5-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-phenyl-3-(2,4,6-triiodobenzoyl)oxypropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium).
What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-3-(2-fluoro-5-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-phenyl-3-(2,4,6-triiodobenzoyl)oxypropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)?
The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-3-(2-fluoro-5-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-phenyl-3-(2,4,6-triiodobenzoyl)oxypropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium) is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(OC(=O)c1cc(I)c(O)c(I)c1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1cc(I)cc(I)c1O)C(F)(F)C(=O)[O-].O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])c1c(I)cc(I)cc1I.O=C(OCC(F)(F)C(=O)[O-])c1cc(I)ccc1F.O=C(OCC(F)(F)C(=O)[O-])c1ccc(I)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-3-(2-fluoro-5-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-phenyl-3-(2,4,6-triiodobenzoyl)oxypropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)?
The InChIKey is NDONDJFUSSMTRE-UHFFFAOYSA-J. The full InChI is InChI=1S/C22H23S.C18H14OS.3C18H15S.C16H9F2I3O4.C13H12F2I2O5.C12H10F2I2O5.C10H6F3IO4.C10H7F2IO4/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-16(18,15(23)24)13(8-4-2-1-3-5-8)25-14(22)12-10(20)6-9(19)7-11(12)21;1-5(2)10(13(14,15)12(20)21)22-11(19)7-3-6(16)4-8(17)9(7)18;1-11(2,12(13,14)10(19)20)21-9(18)5-3-6(15)8(17)7(16)4-5;11-7-2-1-5(14)3-6(7)8(15)18-4-10(12,13)9(16)17;11-10(12,9(15)16)5-17-8(14)6-1-3-7(13)4-2-6/h4-17H,1-3H3;1-14H;3*1-15H;1-7,13H,(H,23,24);3-5,10,18H,1-2H3,(H,20,21);3-4,17H,1-2H3,(H,19,20);1-3H,4H2,(H,16,17);1-4H,5H2,(H,15,16)/q+1;;3*+1;;;;;/p-4.
What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-3-(2-fluoro-5-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-phenyl-3-(2,4,6-triiodobenzoyl)oxypropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)?
(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-3-(2-fluoro-5-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-phenyl-3-(2,4,6-triiodobenzoyl)oxypropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium) has a molecular weight of 3864.11 g/mol, XLogP of 34.59, 37 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-3-(2-fluoro-5-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-phenyl-3-(2,4,6-triiodobenzoyl)oxypropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium) is sourced from PubChem (CID 159750344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).