bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3,5-diiodo-2-(3,3,3-trifluoro-2-methylpropanoyl)oxybenzoate;4-iodo-3,5-dinitrobenzoate;2-iodo-3-nitrobenzoate;2-iodo-4-nitrobenzoate;3-iodo-4-nitrobenzoate;3-iodo-5-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzoic acid

C85H38F7I15N7O46S2-9 — CID 158556907

IUPACbis(3,5-diiodo-2-methylsulfonyloxybenzoate);3,5-diiodo-2-(3,3,3-trifluoro-2-methylpropanoyl)oxybenzoate;4-iodo-3,5-dinitrobenzoate;2-iodo-3-nitrobenzoate;2-iodo-4-nitrobenzoate;3-iodo-4-nitrobenzoate;3-iodo-5-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzoic acid
SMILESCC(C(=O)Oc1c(I)cc(I)cc1C(=O)[O-])C(F)(F)F.CS(=O)(=O)Oc1c(I)cc(I)cc1C(=O)[O-].CS(=O)(=O)Oc1c(I)cc(I)cc1C(=O)[O-].O=C(COC(=O)c1cc(I)cc(I)c1I)Oc1c(F)c(F)c(C(=O)O)c(F)c1F.O=C([O-])c1cc(I)cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])c(I)c([N+](=O)[O-])c1.O=C([O-])c1ccc(I)c([N+](=O)[O-])c1.O=C([O-])c1ccc([N+](=O)[O-])c(I)c1.O=C([O-])c1ccc([N+](=O)[O-])cc1I.O=C([O-])c1cccc([N+](=O)[O-])c1I
InChIInChI=1S/C16H5F4I3O6.C11H7F3I2O4.2C8H6I2O5S.C7H3IN2O6.5C7H4INO4/c17-9-8(15(25)26)10(18)12(20)14(11(9)19)29-7(24)3-28-16(27)5-1-4(21)2-6(22)13(5)23;1-4(11(12,13)14)10(19)20-8-6(9(17)18)2-5(15)3-7(8)16;2*1-16(13,14)15-7-5(8(11)12)2-4(9)3-6(7)10;8-6-4(9(13)14)1-3(7(11)12)2-5(6)10(15)16;8-5-1-4(7(10)11)2-6(3-5)9(12)13;8-5-3-4(7(10)11)1-2-6(5)9(12)13;8-6-3-4(9(12)13)1-2-5(6)7(10)11;8-5-2-1-4(7(10)11)3-6(5)9(12)13;8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-2H,3H2,(H,25,26);2-4H,1H3,(H,17,18);2*2-3H,1H3,(H,11,12);1-2H,(H,11,12);5*1-3H,(H,10,11)/p-9
InChIKeyHQKGOEDASJVUCO-UHFFFAOYSA-E
MW3993.92 g/mol
LogP11.36
Rot. Bonds27

About bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3,5-diiodo-2-(3,3,3-trifluoro-2-methylpropanoyl)oxybenzoate;4-iodo-3,5-dinitrobenzoate;2-iodo-3-nitrobenzoate;2-iodo-4-nitrobenzoate;3-iodo-4-nitrobenzoate;3-iodo-5-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzoic acid

bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3,5-diiodo-2-(3,3,3-trifluoro-2-methylpropanoyl)oxybenzoate;4-iodo-3,5-dinitrobenzoate;2-iodo-3-nitrobenzoate;2-iodo-4-nitrobenzoate;3-iodo-4-nitrobenzoate;3-iodo-5-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzoic acid (PubChem CID 158556907) has the molecular formula C85H38F7I15N7O46S2-9 and a molecular weight of 3993.92 g/mol. Its IUPAC name is bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3,5-diiodo-2-(3,3,3-trifluoro-2-methylpropanoyl)oxybenzoate;4-iodo-3,5-dinitrobenzoate;2-iodo-3-nitrobenzoate;2-iodo-4-nitrobenzoate;3-iodo-4-nitrobenzoate;3-iodo-5-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzoic acid.

Molecular Properties

Compound Namebis(3,5-diiodo-2-methylsulfonyloxybenzoate);3,5-diiodo-2-(3,3,3-trifluoro-2-methylpropanoyl)oxybenzoate;4-iodo-3,5-dinitrobenzoate;2-iodo-3-nitrobenzoate;2-iodo-4-nitrobenzoate;3-iodo-4-nitrobenzoate;3-iodo-5-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzoic acid
PubChem CID158556907
Molecular FormulaC85H38F7I15N7O46S2-9
Molecular Weight3993.92 g/mol
Exact Mass3992.59
IUPAC Namebis(3,5-diiodo-2-methylsulfonyloxybenzoate);3,5-diiodo-2-(3,3,3-trifluoro-2-methylpropanoyl)oxybenzoate;4-iodo-3,5-dinitrobenzoate;2-iodo-3-nitrobenzoate;2-iodo-4-nitrobenzoate;3-iodo-4-nitrobenzoate;3-iodo-5-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzoic acid
SMILESCC(C(=O)Oc1c(I)cc(I)cc1C(=O)[O-])C(F)(F)F.CS(=O)(=O)Oc1c(I)cc(I)cc1C(=O)[O-].CS(=O)(=O)Oc1c(I)cc(I)cc1C(=O)[O-].O=C(COC(=O)c1cc(I)cc(I)c1I)Oc1c(F)c(F)c(C(=O)O)c(F)c1F.O=C([O-])c1cc(I)cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])c(I)c([N+](=O)[O-])c1.O=C([O-])c1ccc(I)c([N+](=O)[O-])c1.O=C([O-])c1ccc([N+](=O)[O-])c(I)c1.O=C([O-])c1ccc([N+](=O)[O-])cc1I.O=C([O-])c1cccc([N+](=O)[O-])c1I
InChIInChI=1S/C16H5F4I3O6.C11H7F3I2O4.2C8H6I2O5S.C7H3IN2O6.5C7H4INO4/c17-9-8(15(25)26)10(18)12(20)14(11(9)19)29-7(24)3-28-16(27)5-1-4(21)2-6(22)13(5)23;1-4(11(12,13)14)10(19)20-8-6(9(17)18)2-5(15)3-7(8)16;2*1-16(13,14)15-7-5(8(11)12)2-4(9)3-6(7)10;8-6-4(9(13)14)1-3(7(11)12)2-5(6)10(15)16;8-5-1-4(7(10)11)2-6(3-5)9(12)13;8-5-3-4(7(10)11)1-2-6(5)9(12)13;8-6-3-4(9(12)13)1-2-5(6)7(10)11;8-5-2-1-4(7(10)11)3-6(5)9(12)13;8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-2H,3H2,(H,25,26);2-4H,1H3,(H,17,18);2*2-3H,1H3,(H,11,12);1-2H,(H,11,12);5*1-3H,(H,10,11)/p-9
InChIKeyHQKGOEDASJVUCO-UHFFFAOYSA-E
XLogP11.36
TPSA866.09 Ų
H-Bond Donors1
H-Bond Acceptors45
Rotatable Bonds27
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003993.92
LogP ≤ 511.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3-iodo-4-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzoate
CID 159886795
2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate
CID 153468022
3-nitro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonate
CID 176596861
1,1-difluoro-2-[5-nitro-2-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzoyl]oxyethanesulfonic acid
CID 166044340
1,1-difluoro-2-[2-(4-iodophenoxy)carbonyl-6-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;1,1-difluoro-2-[5-nitro-2-[2-(2,4,6-triiodophenoxy)ethoxycarbonyl]benzoyl]oxyethanesulfonate
CID 167623017
1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid
CID 166044267
3,3,3-trifluoro-2-[3-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 166044366
1,1-difluoro-2-[2-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid
CID 167667697
2-[4-[4-nitro-3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxynaphthalene-1-carbonyl]oxyethanesulfonic acid
CID 167650780
bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate
CID 3094939
3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
CID 112576193
1,1-difluoro-2-[2-[2-(4-iodophenoxy)ethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid
CID 167652241

Frequently Asked Questions

What is the IUPAC name of bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3,5-diiodo-2-(3,3,3-trifluoro-2-methylpropanoyl)oxybenzoate;4-iodo-3,5-dinitrobenzoate;2-iodo-3-nitrobenzoate;2-iodo-4-nitrobenzoate;3-iodo-4-nitrobenzoate;3-iodo-5-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzoic acid?
The IUPAC name of bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3,5-diiodo-2-(3,3,3-trifluoro-2-methylpropanoyl)oxybenzoate;4-iodo-3,5-dinitrobenzoate;2-iodo-3-nitrobenzoate;2-iodo-4-nitrobenzoate;3-iodo-4-nitrobenzoate;3-iodo-5-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzoic acid (CID 158556907) is bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3,5-diiodo-2-(3,3,3-trifluoro-2-methylpropanoyl)oxybenzoate;4-iodo-3,5-dinitrobenzoate;2-iodo-3-nitrobenzoate;2-iodo-4-nitrobenzoate;3-iodo-4-nitrobenzoate;3-iodo-5-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzoic acid.
What is the SMILES notation for bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3,5-diiodo-2-(3,3,3-trifluoro-2-methylpropanoyl)oxybenzoate;4-iodo-3,5-dinitrobenzoate;2-iodo-3-nitrobenzoate;2-iodo-4-nitrobenzoate;3-iodo-4-nitrobenzoate;3-iodo-5-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzoic acid?
The canonical SMILES for bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3,5-diiodo-2-(3,3,3-trifluoro-2-methylpropanoyl)oxybenzoate;4-iodo-3,5-dinitrobenzoate;2-iodo-3-nitrobenzoate;2-iodo-4-nitrobenzoate;3-iodo-4-nitrobenzoate;3-iodo-5-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzoic acid is CC(C(=O)Oc1c(I)cc(I)cc1C(=O)[O-])C(F)(F)F.CS(=O)(=O)Oc1c(I)cc(I)cc1C(=O)[O-].CS(=O)(=O)Oc1c(I)cc(I)cc1C(=O)[O-].O=C(COC(=O)c1cc(I)cc(I)c1I)Oc1c(F)c(F)c(C(=O)O)c(F)c1F.O=C([O-])c1cc(I)cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])c(I)c([N+](=O)[O-])c1.O=C([O-])c1ccc(I)c([N+](=O)[O-])c1.O=C([O-])c1ccc([N+](=O)[O-])c(I)c1.O=C([O-])c1ccc([N+](=O)[O-])cc1I.O=C([O-])c1cccc([N+](=O)[O-])c1I.
What is the InChIKey of bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3,5-diiodo-2-(3,3,3-trifluoro-2-methylpropanoyl)oxybenzoate;4-iodo-3,5-dinitrobenzoate;2-iodo-3-nitrobenzoate;2-iodo-4-nitrobenzoate;3-iodo-4-nitrobenzoate;3-iodo-5-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzoic acid?
The InChIKey is HQKGOEDASJVUCO-UHFFFAOYSA-E. The full InChI is InChI=1S/C16H5F4I3O6.C11H7F3I2O4.2C8H6I2O5S.C7H3IN2O6.5C7H4INO4/c17-9-8(15(25)26)10(18)12(20)14(11(9)19)29-7(24)3-28-16(27)5-1-4(21)2-6(22)13(5)23;1-4(11(12,13)14)10(19)20-8-6(9(17)18)2-5(15)3-7(8)16;2*1-16(13,14)15-7-5(8(11)12)2-4(9)3-6(7)10;8-6-4(9(13)14)1-3(7(11)12)2-5(6)10(15)16;8-5-1-4(7(10)11)2-6(3-5)9(12)13;8-5-3-4(7(10)11)1-2-6(5)9(12)13;8-6-3-4(9(12)13)1-2-5(6)7(10)11;8-5-2-1-4(7(10)11)3-6(5)9(12)13;8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-2H,3H2,(H,25,26);2-4H,1H3,(H,17,18);2*2-3H,1H3,(H,11,12);1-2H,(H,11,12);5*1-3H,(H,10,11)/p-9.
What are the key properties of bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3,5-diiodo-2-(3,3,3-trifluoro-2-methylpropanoyl)oxybenzoate;4-iodo-3,5-dinitrobenzoate;2-iodo-3-nitrobenzoate;2-iodo-4-nitrobenzoate;3-iodo-4-nitrobenzoate;3-iodo-5-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzoic acid?
bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3,5-diiodo-2-(3,3,3-trifluoro-2-methylpropanoyl)oxybenzoate;4-iodo-3,5-dinitrobenzoate;2-iodo-3-nitrobenzoate;2-iodo-4-nitrobenzoate;3-iodo-4-nitrobenzoate;3-iodo-5-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzoic acid has a molecular weight of 3993.92 g/mol, XLogP of 11.36, 27 rotatable bonds, 1 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3,5-diiodo-2-(3,3,3-trifluoro-2-methylpropanoyl)oxybenzoate;4-iodo-3,5-dinitrobenzoate;2-iodo-3-nitrobenzoate;2-iodo-4-nitrobenzoate;3-iodo-4-nitrobenzoate;3-iodo-5-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxybenzoic acid is sourced from PubChem (CID 158556907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).