3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-triiodophenoxy)propane-1-sulfonate

C78H59F18I17O36S6-6 — CID 158803777

About 3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-triiodophenoxy)propane-1-sulfonate

3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-triiodophenoxy)propane-1-sulfonate (PubChem CID 158803777) has the molecular formula C78H59F18I17O36S6-6 and a molecular weight of 4264.03 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-triiodophenoxy)propane-1-sulfonate.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-triiodophenoxy)propane-1-sulfonate
• PubChem CID: 158803777
• Molecular Formula: C78H59F18I17O36S6-6
• Molecular Weight: 4264.03 g/mol
• Exact Mass: 4262.46
• IUPAC Name: 3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-triiodophenoxy)propane-1-sulfonate
• SMILES: CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(I)cc(I)c(O)c1I.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1O.O=C(OC1CC2CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C1C2)c1cc(I)cc(I)c1I.O=C(OC1CCCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C1)c1cc(I)cc(I)c1I.O=S(=O)([O-])CC(Oc1cc(I)c(I)cc1I)C(F)(F)F
• InChI: InChI=1S/C18H16F3I3O7S.C17H16F3I3O7S.C14H14F3I3O6S.C10H6F3I3O6S.C10H7F3I2O6S.C9H6F3I3O4S/c19-18(20,21)14(6-32(27,28)29)31-16(25)10-2-7-1-9(10)13(3-7)30-17(26)11-4-8(22)5-12(23)15(11)24;18-17(19,20)13(7-31(26,27)28)30-15(24)8-2-1-3-10(4-8)29-16(25)11-5-9(21)6-12(22)14(11)23;1-2-6(3-7-8(18)4-9(19)12(21)11(7)20)13(22)26-10(14(15,16)17)5-27(23,24)25;11-10(12,13)5(2-23(19,20)21)22-9(18)6-3(14)1-4(15)8(17)7(6)16;11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16;10-9(11,12)8(3-20(16,17)18)19-7-2-5(14)4(13)1-6(7)15/h4-5,7,9-10,13-14H,1-3,6H2,(H,27,28,29);5-6,8,10,13H,1-4,7H2,(H,26,27,28);4,6,10,21H,2-3,5H2,1H3,(H,23,24,25);1,5,17H,2H2,(H,19,20,21);1-2,7,16H,3H2,(H,18,19,20);1-2,8H,3H2,(H,16,17,18)/p-6
• InChIKey: ITUWXHBJUALOGC-UHFFFAOYSA-H
• XLogP: 20.55
• TPSA: 597.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 36
• Rotatable Bonds: 31
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4264.03
LogP ≤ 5	20.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-triiodophenoxy)propane-1-sulfonate?

The IUPAC name of 3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-triiodophenoxy)propane-1-sulfonate (CID 158803777) is 3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-triiodophenoxy)propane-1-sulfonate.

What is the SMILES notation for 3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-triiodophenoxy)propane-1-sulfonate?

The canonical SMILES for 3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-triiodophenoxy)propane-1-sulfonate is CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(I)cc(I)c(O)c1I.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1O.O=C(OC1CC2CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C1C2)c1cc(I)cc(I)c1I.O=C(OC1CCCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C1)c1cc(I)cc(I)c1I.O=S(=O)([O-])CC(Oc1cc(I)c(I)cc1I)C(F)(F)F.

What is the InChIKey of 3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-triiodophenoxy)propane-1-sulfonate?

The InChIKey is ITUWXHBJUALOGC-UHFFFAOYSA-H. The full InChI is InChI=1S/C18H16F3I3O7S.C17H16F3I3O7S.C14H14F3I3O6S.C10H6F3I3O6S.C10H7F3I2O6S.C9H6F3I3O4S/c19-18(20,21)14(6-32(27,28)29)31-16(25)10-2-7-1-9(10)13(3-7)30-17(26)11-4-8(22)5-12(23)15(11)24;18-17(19,20)13(7-31(26,27)28)30-15(24)8-2-1-3-10(4-8)29-16(25)11-5-9(21)6-12(22)14(11)23;1-2-6(3-7-8(18)4-9(19)12(21)11(7)20)13(22)26-10(14(15,16)17)5-27(23,24)25;11-10(12,13)5(2-23(19,20)21)22-9(18)6-3(14)1-4(15)8(17)7(6)16;11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16;10-9(11,12)8(3-20(16,17)18)19-7-2-5(14)4(13)1-6(7)15/h4-5,7,9-10,13-14H,1-3,6H2,(H,27,28,29);5-6,8,10,13H,1-4,7H2,(H,26,27,28);4,6,10,21H,2-3,5H2,1H3,(H,23,24,25);1,5,17H,2H2,(H,19,20,21);1-2,7,16H,3H2,(H,18,19,20);1-2,8H,3H2,(H,16,17,18)/p-6.

What are the key properties of 3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-triiodophenoxy)propane-1-sulfonate?

3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-triiodophenoxy)propane-1-sulfonate has a molecular weight of 4264.03 g/mol, XLogP of 20.55, 31 rotatable bonds, 3 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,5-triiodophenoxy)propane-1-sulfonate is sourced from PubChem (CID 158803777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).