2-(2-amino-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,5-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(dimethylamino)-3-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetraiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate

C79H39F42I16N2O35S7-7 — CID 159228749

About 2-(2-amino-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,5-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(dimethylamino)-3-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetraiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate

2-(2-amino-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,5-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(dimethylamino)-3-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetraiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate (PubChem CID 159228749) has the molecular formula C79H39F42I16N2O35S7-7 and a molecular weight of 4629.01 g/mol. Its IUPAC name is 2-(2-amino-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,5-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(dimethylamino)-3-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetraiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-(2-amino-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,5-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(dimethylamino)-3-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetraiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate
• PubChem CID: 159228749
• Molecular Formula: C79H39F42I16N2O35S7-7
• Molecular Weight: 4629.01 g/mol
• Exact Mass: 4627.35
• IUPAC Name: 2-(2-amino-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,5-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(dimethylamino)-3-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetraiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate
• SMILES: CN(C)c1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1I.Nc1ccc(I)cc1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1c(I)c(I)cc(I)c1I.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1c(I)cc(I)cc1I.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1cc(I)ccc1I.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)cc1I
• InChI: InChI=1S/C13H12F6INO5S.C11H4F6I4O5S.2C11H5F6I3O5S.2C11H6F6I2O5S.C11H8F6INO5S/c1-21(2)9-4-3-7(5-8(9)20)10(22)26-11(12(14,15)16,13(17,18)19)6-27(23,24)25;12-10(13,14)9(11(15,16)17,2-27(23,24)25)26-8(22)5-6(20)3(18)1-4(19)7(5)21;12-10(13,14)9(11(15,16)17,3-26(22,23)24)25-8(21)7-5(19)1-4(18)2-6(7)20;12-10(13,14)9(11(15,16)17,3-26(22,23)24)25-8(21)5-1-4(18)2-6(19)7(5)20;12-10(13,14)9(11(15,16)17,4-25(21,22)23)24-8(20)6-3-5(18)1-2-7(6)19;12-10(13,14)9(11(15,16)17,4-25(21,22)23)24-8(20)6-2-1-5(18)3-7(6)19;12-10(13,14)9(11(15,16)17,4-25(21,22)23)24-8(20)6-3-5(18)1-2-7(6)19/h3-5H,6H2,1-2H3,(H,23,24,25);1H,2H2,(H,23,24,25);2*1-2H,3H2,(H,22,23,24);2*1-3H,4H2,(H,21,22,23);1-3H,4,19H2,(H,21,22,23)/p-7
• InChIKey: KSPXFEWLBRQYST-UHFFFAOYSA-G
• XLogP: 25.09
• TPSA: 613.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 37
• Rotatable Bonds: 29
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4629.01
LogP ≤ 5	25.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,5-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(dimethylamino)-3-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetraiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate?

The IUPAC name of 2-(2-amino-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,5-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(dimethylamino)-3-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetraiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate (CID 159228749) is 2-(2-amino-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,5-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(dimethylamino)-3-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetraiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate.

What is the SMILES notation for 2-(2-amino-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,5-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(dimethylamino)-3-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetraiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate?

The canonical SMILES for 2-(2-amino-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,5-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(dimethylamino)-3-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetraiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate is CN(C)c1ccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1I.Nc1ccc(I)cc1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1c(I)c(I)cc(I)c1I.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1c(I)cc(I)cc1I.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1cc(I)ccc1I.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)cc1I.

What is the InChIKey of 2-(2-amino-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,5-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(dimethylamino)-3-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetraiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate?

The InChIKey is KSPXFEWLBRQYST-UHFFFAOYSA-G. The full InChI is InChI=1S/C13H12F6INO5S.C11H4F6I4O5S.2C11H5F6I3O5S.2C11H6F6I2O5S.C11H8F6INO5S/c1-21(2)9-4-3-7(5-8(9)20)10(22)26-11(12(14,15)16,13(17,18)19)6-27(23,24)25;12-10(13,14)9(11(15,16)17,2-27(23,24)25)26-8(22)5-6(20)3(18)1-4(19)7(5)21;12-10(13,14)9(11(15,16)17,3-26(22,23)24)25-8(21)7-5(19)1-4(18)2-6(7)20;12-10(13,14)9(11(15,16)17,3-26(22,23)24)25-8(21)5-1-4(18)2-6(19)7(5)20;12-10(13,14)9(11(15,16)17,4-25(21,22)23)24-8(20)6-3-5(18)1-2-7(6)19;12-10(13,14)9(11(15,16)17,4-25(21,22)23)24-8(20)6-2-1-5(18)3-7(6)19;12-10(13,14)9(11(15,16)17,4-25(21,22)23)24-8(20)6-3-5(18)1-2-7(6)19/h3-5H,6H2,1-2H3,(H,23,24,25);1H,2H2,(H,23,24,25);2*1-2H,3H2,(H,22,23,24);2*1-3H,4H2,(H,21,22,23);1-3H,4,19H2,(H,21,22,23)/p-7.

What are the key properties of 2-(2-amino-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,5-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(dimethylamino)-3-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetraiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate?

2-(2-amino-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,5-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(dimethylamino)-3-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetraiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate has a molecular weight of 4629.01 g/mol, XLogP of 25.09, 29 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-5-iodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(2,5-diiodobenzoyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-(dimethylamino)-3-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5,6-tetraiodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-(2,4,6-triiodobenzoyl)oxypropane-1-sulfonate is sourced from PubChem (CID 159228749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).