4-amino-2,3,5,6-tetrafluorobenzoate;2-fluoroacetate;(1-fluoro-2-methylpropyl) 2-hydroxy-3,5-diiodobenzoate;2-fluoro-5-phenyldibenzothiophen-5-ium;(4-fluorophenyl)-diphenylsulfanium;2-hydroxy-2-methylpropanoate;2,3,5-triiodobenzoate;bis(triphenylsulfanium)

C103H80F8I5NO12S4 — CID 159093680

About 4-amino-2,3,5,6-tetrafluorobenzoate;2-fluoroacetate;(1-fluoro-2-methylpropyl) 2-hydroxy-3,5-diiodobenzoate;2-fluoro-5-phenyldibenzothiophen-5-ium;(4-fluorophenyl)-diphenylsulfanium;2-hydroxy-2-methylpropanoate;2,3,5-triiodobenzoate;bis(triphenylsulfanium)

4-amino-2,3,5,6-tetrafluorobenzoate;2-fluoroacetate;(1-fluoro-2-methylpropyl) 2-hydroxy-3,5-diiodobenzoate;2-fluoro-5-phenyldibenzothiophen-5-ium;(4-fluorophenyl)-diphenylsulfanium;2-hydroxy-2-methylpropanoate;2,3,5-triiodobenzoate;bis(triphenylsulfanium) (PubChem CID 159093680) has the molecular formula C103H80F8I5NO12S4 and a molecular weight of 2438.54 g/mol. Its IUPAC name is 4-amino-2,3,5,6-tetrafluorobenzoate;2-fluoroacetate;(1-fluoro-2-methylpropyl) 2-hydroxy-3,5-diiodobenzoate;2-fluoro-5-phenyldibenzothiophen-5-ium;(4-fluorophenyl)-diphenylsulfanium;2-hydroxy-2-methylpropanoate;2,3,5-triiodobenzoate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 4-amino-2,3,5,6-tetrafluorobenzoate;2-fluoroacetate;(1-fluoro-2-methylpropyl) 2-hydroxy-3,5-diiodobenzoate;2-fluoro-5-phenyldibenzothiophen-5-ium;(4-fluorophenyl)-diphenylsulfanium;2-hydroxy-2-methylpropanoate;2,3,5-triiodobenzoate;bis(triphenylsulfanium)
• PubChem CID: 159093680
• Molecular Formula: C103H80F8I5NO12S4
• Molecular Weight: 2438.54 g/mol
• Exact Mass: 2436.97
• IUPAC Name: 4-amino-2,3,5,6-tetrafluorobenzoate;2-fluoroacetate;(1-fluoro-2-methylpropyl) 2-hydroxy-3,5-diiodobenzoate;2-fluoro-5-phenyldibenzothiophen-5-ium;(4-fluorophenyl)-diphenylsulfanium;2-hydroxy-2-methylpropanoate;2,3,5-triiodobenzoate;bis(triphenylsulfanium)
• SMILES: CC(C)(O)C(=O)[O-].CC(C)C(F)OC(=O)c1cc(I)cc(I)c1O.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc2c(c1)c1ccccc1[s+]2-c1ccccc1.Nc1c(F)c(F)c(C(=O)[O-])c(F)c1F.O=C([O-])CF.O=C([O-])c1cc(I)cc(I)c1I.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H12FS.C18H14FS.2C18H15S.C11H11FI2O3.C7H3F4NO2.C7H3I3O2.C4H8O3.C2H3FO2/c19-13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2)10(12)17-11(16)7-3-6(13)4-8(14)9(7)15;8-2-1(7(13)14)3(9)5(11)6(12)4(2)10;8-3-1-4(7(11)12)6(10)5(9)2-3;1-4(2,7)3(5)6;3-1-2(4)5/h1-12H;1-14H;2*1-15H;3-5,10,15H,1-2H3;12H2,(H,13,14);1-2H,(H,11,12);7H,1-2H3,(H,5,6);1H2,(H,4,5)/q4*+1;;;;;/p-4
• InChIKey: KCJRYVRRFJVZFU-UHFFFAOYSA-J
• XLogP: 23.33
• TPSA: 253.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2438.54
LogP ≤ 5	23.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,3,5,6-tetrafluorobenzoate;2-fluoroacetate;(1-fluoro-2-methylpropyl) 2-hydroxy-3,5-diiodobenzoate;2-fluoro-5-phenyldibenzothiophen-5-ium;(4-fluorophenyl)-diphenylsulfanium;2-hydroxy-2-methylpropanoate;2,3,5-triiodobenzoate;bis(triphenylsulfanium)?

The IUPAC name of 4-amino-2,3,5,6-tetrafluorobenzoate;2-fluoroacetate;(1-fluoro-2-methylpropyl) 2-hydroxy-3,5-diiodobenzoate;2-fluoro-5-phenyldibenzothiophen-5-ium;(4-fluorophenyl)-diphenylsulfanium;2-hydroxy-2-methylpropanoate;2,3,5-triiodobenzoate;bis(triphenylsulfanium) (CID 159093680) is 4-amino-2,3,5,6-tetrafluorobenzoate;2-fluoroacetate;(1-fluoro-2-methylpropyl) 2-hydroxy-3,5-diiodobenzoate;2-fluoro-5-phenyldibenzothiophen-5-ium;(4-fluorophenyl)-diphenylsulfanium;2-hydroxy-2-methylpropanoate;2,3,5-triiodobenzoate;bis(triphenylsulfanium).

What is the SMILES notation for 4-amino-2,3,5,6-tetrafluorobenzoate;2-fluoroacetate;(1-fluoro-2-methylpropyl) 2-hydroxy-3,5-diiodobenzoate;2-fluoro-5-phenyldibenzothiophen-5-ium;(4-fluorophenyl)-diphenylsulfanium;2-hydroxy-2-methylpropanoate;2,3,5-triiodobenzoate;bis(triphenylsulfanium)?

The canonical SMILES for 4-amino-2,3,5,6-tetrafluorobenzoate;2-fluoroacetate;(1-fluoro-2-methylpropyl) 2-hydroxy-3,5-diiodobenzoate;2-fluoro-5-phenyldibenzothiophen-5-ium;(4-fluorophenyl)-diphenylsulfanium;2-hydroxy-2-methylpropanoate;2,3,5-triiodobenzoate;bis(triphenylsulfanium) is CC(C)(O)C(=O)[O-].CC(C)C(F)OC(=O)c1cc(I)cc(I)c1O.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc2c(c1)c1ccccc1[s+]2-c1ccccc1.Nc1c(F)c(F)c(C(=O)[O-])c(F)c1F.O=C([O-])CF.O=C([O-])c1cc(I)cc(I)c1I.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-amino-2,3,5,6-tetrafluorobenzoate;2-fluoroacetate;(1-fluoro-2-methylpropyl) 2-hydroxy-3,5-diiodobenzoate;2-fluoro-5-phenyldibenzothiophen-5-ium;(4-fluorophenyl)-diphenylsulfanium;2-hydroxy-2-methylpropanoate;2,3,5-triiodobenzoate;bis(triphenylsulfanium)?

The InChIKey is KCJRYVRRFJVZFU-UHFFFAOYSA-J. The full InChI is InChI=1S/C18H12FS.C18H14FS.2C18H15S.C11H11FI2O3.C7H3F4NO2.C7H3I3O2.C4H8O3.C2H3FO2/c19-13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2)10(12)17-11(16)7-3-6(13)4-8(14)9(7)15;8-2-1(7(13)14)3(9)5(11)6(12)4(2)10;8-3-1-4(7(11)12)6(10)5(9)2-3;1-4(2,7)3(5)6;3-1-2(4)5/h1-12H;1-14H;2*1-15H;3-5,10,15H,1-2H3;12H2,(H,13,14);1-2H,(H,11,12);7H,1-2H3,(H,5,6);1H2,(H,4,5)/q4*+1;;;;;/p-4.

What are the key properties of 4-amino-2,3,5,6-tetrafluorobenzoate;2-fluoroacetate;(1-fluoro-2-methylpropyl) 2-hydroxy-3,5-diiodobenzoate;2-fluoro-5-phenyldibenzothiophen-5-ium;(4-fluorophenyl)-diphenylsulfanium;2-hydroxy-2-methylpropanoate;2,3,5-triiodobenzoate;bis(triphenylsulfanium)?

4-amino-2,3,5,6-tetrafluorobenzoate;2-fluoroacetate;(1-fluoro-2-methylpropyl) 2-hydroxy-3,5-diiodobenzoate;2-fluoro-5-phenyldibenzothiophen-5-ium;(4-fluorophenyl)-diphenylsulfanium;2-hydroxy-2-methylpropanoate;2,3,5-triiodobenzoate;bis(triphenylsulfanium) has a molecular weight of 2438.54 g/mol, XLogP of 23.33, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2,3,5,6-tetrafluorobenzoate;2-fluoroacetate;(1-fluoro-2-methylpropyl) 2-hydroxy-3,5-diiodobenzoate;2-fluoro-5-phenyldibenzothiophen-5-ium;(4-fluorophenyl)-diphenylsulfanium;2-hydroxy-2-methylpropanoate;2,3,5-triiodobenzoate;bis(triphenylsulfanium) is sourced from PubChem (CID 159093680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).