2-carboxy-4,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;5-phenyldibenzothiophen-5-ium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,5-triiodo-6-(2-iodoacetyl)oxybenzoate;2-[(2,4,6-triiodo-3-propanoyloxyphenyl)methyl]butanoate;tris(triphenylsulfanium)

C123H82F4I15O18S4- — CID 157141061

About 2-carboxy-4,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;5-phenyldibenzothiophen-5-ium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,5-triiodo-6-(2-iodoacetyl)oxybenzoate;2-[(2,4,6-triiodo-3-propanoyloxyphenyl)methyl]butanoate;tris(triphenylsulfanium)

2-carboxy-4,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;5-phenyldibenzothiophen-5-ium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,5-triiodo-6-(2-iodoacetyl)oxybenzoate;2-[(2,4,6-triiodo-3-propanoyloxyphenyl)methyl]butanoate;tris(triphenylsulfanium) (PubChem CID 157141061) has the molecular formula C123H82F4I15O18S4- and a molecular weight of 3955.81 g/mol. Its IUPAC name is 2-carboxy-4,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;5-phenyldibenzothiophen-5-ium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,5-triiodo-6-(2-iodoacetyl)oxybenzoate;2-[(2,4,6-triiodo-3-propanoyloxyphenyl)methyl]butanoate;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 2-carboxy-4,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;5-phenyldibenzothiophen-5-ium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,5-triiodo-6-(2-iodoacetyl)oxybenzoate;2-[(2,4,6-triiodo-3-propanoyloxyphenyl)methyl]butanoate;tris(triphenylsulfanium)
• PubChem CID: 157141061
• Molecular Formula: C123H82F4I15O18S4-
• Molecular Weight: 3955.81 g/mol
• Exact Mass: 3954.00
• IUPAC Name: 2-carboxy-4,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;5-phenyldibenzothiophen-5-ium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,5-triiodo-6-(2-iodoacetyl)oxybenzoate;2-[(2,4,6-triiodo-3-propanoyloxyphenyl)methyl]butanoate;tris(triphenylsulfanium)
• SMILES: CCC(=O)Oc1c(I)cc(I)c(CC(CC)C(=O)[O-])c1I.O=C(CI)Oc1c(I)cc(I)c(I)c1C(=O)[O-].O=C(O)c1c(I)cc(I)c([O-])c1I.O=C(O)c1cc(I)cc(I)c1[O-].O=C(Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F)c1cc(I)cc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H13S.3C18H15S.C14H3F4I3O4.C14H15I3O4.C9H4I4O4.C7H3I3O3.C7H4I2O3/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-7-6(13(22)23)8(16)10(18)12(9(7)17)25-14(24)4-1-3(19)2-5(20)11(4)21;1-3-7(14(19)20)5-8-9(15)6-10(16)13(12(8)17)21-11(18)4-2;10-2-5(14)17-8-4(12)1-3(11)7(13)6(8)9(15)16;8-2-1-3(9)6(11)5(10)4(2)7(12)13;8-3-1-4(7(11)12)6(10)5(9)2-3/h1-13H;3*1-15H;1-2H,(H,22,23);6-7H,3-5H2,1-2H3,(H,19,20);1H,2H2,(H,15,16);1,11H,(H,12,13);1-2,10H,(H,11,12)/q4*+1;;;;;/p-5
• InChIKey: AKERIBCFTSAAGV-UHFFFAOYSA-I
• XLogP: 33.00
• TPSA: 320.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3955.81
LogP ≤ 5	33.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;5-phenyldibenzothiophen-5-ium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,5-triiodo-6-(2-iodoacetyl)oxybenzoate;2-[(2,4,6-triiodo-3-propanoyloxyphenyl)methyl]butanoate;tris(triphenylsulfanium)?

The IUPAC name of 2-carboxy-4,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;5-phenyldibenzothiophen-5-ium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,5-triiodo-6-(2-iodoacetyl)oxybenzoate;2-[(2,4,6-triiodo-3-propanoyloxyphenyl)methyl]butanoate;tris(triphenylsulfanium) (CID 157141061) is 2-carboxy-4,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;5-phenyldibenzothiophen-5-ium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,5-triiodo-6-(2-iodoacetyl)oxybenzoate;2-[(2,4,6-triiodo-3-propanoyloxyphenyl)methyl]butanoate;tris(triphenylsulfanium).

What is the SMILES notation for 2-carboxy-4,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;5-phenyldibenzothiophen-5-ium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,5-triiodo-6-(2-iodoacetyl)oxybenzoate;2-[(2,4,6-triiodo-3-propanoyloxyphenyl)methyl]butanoate;tris(triphenylsulfanium)?

The canonical SMILES for 2-carboxy-4,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;5-phenyldibenzothiophen-5-ium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,5-triiodo-6-(2-iodoacetyl)oxybenzoate;2-[(2,4,6-triiodo-3-propanoyloxyphenyl)methyl]butanoate;tris(triphenylsulfanium) is CCC(=O)Oc1c(I)cc(I)c(CC(CC)C(=O)[O-])c1I.O=C(CI)Oc1c(I)cc(I)c(I)c1C(=O)[O-].O=C(O)c1c(I)cc(I)c([O-])c1I.O=C(O)c1cc(I)cc(I)c1[O-].O=C(Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F)c1cc(I)cc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-carboxy-4,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;5-phenyldibenzothiophen-5-ium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,5-triiodo-6-(2-iodoacetyl)oxybenzoate;2-[(2,4,6-triiodo-3-propanoyloxyphenyl)methyl]butanoate;tris(triphenylsulfanium)?

The InChIKey is AKERIBCFTSAAGV-UHFFFAOYSA-I. The full InChI is InChI=1S/C18H13S.3C18H15S.C14H3F4I3O4.C14H15I3O4.C9H4I4O4.C7H3I3O3.C7H4I2O3/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-7-6(13(22)23)8(16)10(18)12(9(7)17)25-14(24)4-1-3(19)2-5(20)11(4)21;1-3-7(14(19)20)5-8-9(15)6-10(16)13(12(8)17)21-11(18)4-2;10-2-5(14)17-8-4(12)1-3(11)7(13)6(8)9(15)16;8-2-1-3(9)6(11)5(10)4(2)7(12)13;8-3-1-4(7(11)12)6(10)5(9)2-3/h1-13H;3*1-15H;1-2H,(H,22,23);6-7H,3-5H2,1-2H3,(H,19,20);1H,2H2,(H,15,16);1,11H,(H,12,13);1-2,10H,(H,11,12)/q4*+1;;;;;/p-5.

What are the key properties of 2-carboxy-4,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;5-phenyldibenzothiophen-5-ium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,5-triiodo-6-(2-iodoacetyl)oxybenzoate;2-[(2,4,6-triiodo-3-propanoyloxyphenyl)methyl]butanoate;tris(triphenylsulfanium)?

2-carboxy-4,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;5-phenyldibenzothiophen-5-ium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,5-triiodo-6-(2-iodoacetyl)oxybenzoate;2-[(2,4,6-triiodo-3-propanoyloxyphenyl)methyl]butanoate;tris(triphenylsulfanium) has a molecular weight of 3955.81 g/mol, XLogP of 33.00, 24 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carboxy-4,6-diiodophenolate;3-carboxy-2,4,6-triiodophenolate;5-phenyldibenzothiophen-5-ium;2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzoate;2,3,5-triiodo-6-(2-iodoacetyl)oxybenzoate;2-[(2,4,6-triiodo-3-propanoyloxyphenyl)methyl]butanoate;tris(triphenylsulfanium) is sourced from PubChem (CID 157141061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).