2-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4,5-triiodophenoxy)ethanesulfonate

C110H77F20I22O55S9-9 — CID 161407766

About 2-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4,5-triiodophenoxy)ethanesulfonate

2-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4,5-triiodophenoxy)ethanesulfonate (PubChem CID 161407766) has the molecular formula C110H77F20I22O55S9-9 and a molecular weight of 5739.22 g/mol. Its IUPAC name is 2-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4,5-triiodophenoxy)ethanesulfonate.

Molecular Properties

• Compound Name: 2-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4,5-triiodophenoxy)ethanesulfonate
• PubChem CID: 161407766
• Molecular Formula: C110H77F20I22O55S9-9
• Molecular Weight: 5739.22 g/mol
• Exact Mass: 5736.94
• IUPAC Name: 2-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4,5-triiodophenoxy)ethanesulfonate
• SMILES: CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)OCCS(=O)(=O)[O-].O=C(O)c1c(I)c(I)c(I)c(I)c1C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)cc1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1cccc(I)c1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccccc1I.O=C(OCCS(=O)(=O)[O-])c1c(I)cc(I)c(O)c1I.O=C(OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1O.O=C(OCCS(=O)(=O)[O-])c1ccc(OC(=O)c2c(I)c(I)c(I)c(I)c2C(=O)O)cc1.O=S(=O)([O-])CCOc1cc(I)c(I)cc1I
• InChI: InChI=1S/C21H18F2I4O9S.C17H10I4O9S.C13H15I3O6S.3C11H7F6IO5S.C9H7I3O6S.C9H8I2O6S.C8H7I3O4S/c22-21(23,37(32,33)34)7-35-18(31)19-2-8-1-9(3-19)5-20(4-8,6-19)36-17(30)11-10(16(28)29)12(24)14(26)15(27)13(11)25;18-11-9(15(22)23)10(12(19)14(21)13(11)20)17(25)30-8-3-1-7(2-4-8)16(24)29-5-6-31(26,27)28;1-2-7(13(18)22-3-4-23(19,20)21)5-8-9(14)6-10(15)12(17)11(8)16;12-10(13,14)9(11(15,16)17,5-24(20,21)22)23-8(19)6-1-3-7(18)4-2-6;12-10(13,14)9(11(15,16)17,5-24(20,21)22)23-8(19)6-2-1-3-7(18)4-6;12-10(13,14)9(11(15,16)17,5-24(20,21)22)23-8(19)6-3-1-2-4-7(6)18;10-4-3-5(11)8(13)7(12)6(4)9(14)18-1-2-19(15,16)17;10-5-3-6(8(12)7(11)4-5)9(13)17-1-2-18(14,15)16;9-5-3-7(11)8(4-6(5)10)15-1-2-16(12,13)14/h8-9H,1-7H2,(H,28,29)(H,32,33,34);1-4H,5-6H2,(H,22,23)(H,26,27,28);6-7,17H,2-5H2,1H3,(H,19,20,21);3*1-4H,5H2,(H,20,21,22);3,13H,1-2H2,(H,15,16,17);3-4,12H,1-2H2,(H,14,15,16);3-4H,1-2H2,(H,12,13,14)/p-9
• InChIKey: VVBLPDYHKYFBOL-UHFFFAOYSA-E
• XLogP: 25.77
• TPSA: 922.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 53
• Rotatable Bonds: 45
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5739.22
LogP ≤ 5	25.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4,5-triiodophenoxy)ethanesulfonate?

The IUPAC name of 2-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4,5-triiodophenoxy)ethanesulfonate (CID 161407766) is 2-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4,5-triiodophenoxy)ethanesulfonate.

What is the SMILES notation for 2-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4,5-triiodophenoxy)ethanesulfonate?

The canonical SMILES for 2-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4,5-triiodophenoxy)ethanesulfonate is CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)OCCS(=O)(=O)[O-].O=C(O)c1c(I)c(I)c(I)c(I)c1C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)cc1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1cccc(I)c1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccccc1I.O=C(OCCS(=O)(=O)[O-])c1c(I)cc(I)c(O)c1I.O=C(OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1O.O=C(OCCS(=O)(=O)[O-])c1ccc(OC(=O)c2c(I)c(I)c(I)c(I)c2C(=O)O)cc1.O=S(=O)([O-])CCOc1cc(I)c(I)cc1I.

What is the InChIKey of 2-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4,5-triiodophenoxy)ethanesulfonate?

The InChIKey is VVBLPDYHKYFBOL-UHFFFAOYSA-E. The full InChI is InChI=1S/C21H18F2I4O9S.C17H10I4O9S.C13H15I3O6S.3C11H7F6IO5S.C9H7I3O6S.C9H8I2O6S.C8H7I3O4S/c22-21(23,37(32,33)34)7-35-18(31)19-2-8-1-9(3-19)5-20(4-8,6-19)36-17(30)11-10(16(28)29)12(24)14(26)15(27)13(11)25;18-11-9(15(22)23)10(12(19)14(21)13(11)20)17(25)30-8-3-1-7(2-4-8)16(24)29-5-6-31(26,27)28;1-2-7(13(18)22-3-4-23(19,20)21)5-8-9(14)6-10(15)12(17)11(8)16;12-10(13,14)9(11(15,16)17,5-24(20,21)22)23-8(19)6-1-3-7(18)4-2-6;12-10(13,14)9(11(15,16)17,5-24(20,21)22)23-8(19)6-2-1-3-7(18)4-6;12-10(13,14)9(11(15,16)17,5-24(20,21)22)23-8(19)6-3-1-2-4-7(6)18;10-4-3-5(11)8(13)7(12)6(4)9(14)18-1-2-19(15,16)17;10-5-3-6(8(12)7(11)4-5)9(13)17-1-2-18(14,15)16;9-5-3-7(11)8(4-6(5)10)15-1-2-16(12,13)14/h8-9H,1-7H2,(H,28,29)(H,32,33,34);1-4H,5-6H2,(H,22,23)(H,26,27,28);6-7,17H,2-5H2,1H3,(H,19,20,21);3*1-4H,5H2,(H,20,21,22);3,13H,1-2H2,(H,15,16,17);3-4,12H,1-2H2,(H,14,15,16);3-4H,1-2H2,(H,12,13,14)/p-9.

What are the key properties of 2-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4,5-triiodophenoxy)ethanesulfonate?

2-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4,5-triiodophenoxy)ethanesulfonate has a molecular weight of 5739.22 g/mol, XLogP of 25.77, 45 rotatable bonds, 5 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[4-(2-carboxy-3,4,5,6-tetraiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethanesulfonate;2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-(2-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodobenzoyl)oxy-2-(trifluoromethyl)propane-1-sulfonate;2-(2,4,5-triiodophenoxy)ethanesulfonate is sourced from PubChem (CID 161407766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).