2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcycloheptanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxypropane-1-sulfonate

C116H100F17I21O44S6-6 — CID 157093438

About 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcycloheptanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxypropane-1-sulfonate

2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcycloheptanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxypropane-1-sulfonate (PubChem CID 157093438) has the molecular formula C116H100F17I21O44S6-6 and a molecular weight of 5378.38 g/mol. Its IUPAC name is 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcycloheptanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcycloheptanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxypropane-1-sulfonate
• PubChem CID: 157093438
• Molecular Formula: C116H100F17I21O44S6-6
• Molecular Weight: 5378.38 g/mol
• Exact Mass: 5376.36
• IUPAC Name: 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcycloheptanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxypropane-1-sulfonate
• SMILES: CC(C)(C)c1ccc(C(=O)Oc2c(I)cc(I)cc2I)c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.CC(OC(=O)C1CC(C(=O)Oc2c(I)cc(I)cc2I)CC(C(=O)Oc2c(I)cc(I)cc2I)C1)C(F)(F)S(=O)(=O)[O-].CC1(C)CC(C(=O)Oc2c(I)cc(I)cc2I)C(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C1.O=C(Oc1c(I)cc(I)cc1I)C1CCCC1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(Oc1c(I)cc(I)cc1I)C1CCCCCC1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(Oc1c(I)cc(I)cc1I)C1CCCCCCC1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F
• InChI: InChI=1S/C24H18F2I6O9S.C21H18F3I3O7S.C19H20F3I3O7S.2C18H18F3I3O7S.C16H14F3I3O7S/c1-9(24(25,26)42(36,37)38)39-21(33)10-2-11(22(34)40-19-15(29)5-13(27)6-16(19)30)4-12(3-10)23(35)41-20-17(31)7-14(28)8-18(20)32;1-20(2,3)10-4-5-12(18(28)34-17-14(26)7-11(25)8-15(17)27)13(6-10)19(29)33-16(21(22,23)24)9-35(30,31)32;20-19(21,22)15(9-33(28,29)30)31-17(26)11-5-3-1-2-4-6-12(11)18(27)32-16-13(24)7-10(23)8-14(16)25;1-17(2)5-9(15(25)30-13(18(19,20)21)7-32(27,28)29)10(6-17)16(26)31-14-11(23)3-8(22)4-12(14)24;19-18(20,21)14(8-32(27,28)29)30-16(25)10-4-2-1-3-5-11(10)17(26)31-15-12(23)6-9(22)7-13(15)24;17-16(18,19)12(6-30(25,26)27)28-14(23)8-2-1-3-9(8)15(24)29-13-10(21)4-7(20)5-11(13)22/h5-12H,2-4H2,1H3,(H,36,37,38);4-8,16H,9H2,1-3H3,(H,30,31,32);7-8,11-12,15H,1-6,9H2,(H,28,29,30);3-4,9-10,13H,5-7H2,1-2H3,(H,27,28,29);6-7,10-11,14H,1-5,8H2,(H,27,28,29);4-5,8-9,12H,1-3,6H2,(H,25,26,27)/p-6
• InChIKey: AEXWBZCEFXILDF-UHFFFAOYSA-H
• XLogP: 30.53
• TPSA: 685.10 Ų
• H-Bond Acceptors: 44
• Rotatable Bonds: 38
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5378.38
LogP ≤ 5	30.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcycloheptanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxypropane-1-sulfonate?

The IUPAC name of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcycloheptanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxypropane-1-sulfonate (CID 157093438) is 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcycloheptanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxypropane-1-sulfonate.

What is the SMILES notation for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcycloheptanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxypropane-1-sulfonate?

The canonical SMILES for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcycloheptanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxypropane-1-sulfonate is CC(C)(C)c1ccc(C(=O)Oc2c(I)cc(I)cc2I)c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.CC(OC(=O)C1CC(C(=O)Oc2c(I)cc(I)cc2I)CC(C(=O)Oc2c(I)cc(I)cc2I)C1)C(F)(F)S(=O)(=O)[O-].CC1(C)CC(C(=O)Oc2c(I)cc(I)cc2I)C(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C1.O=C(Oc1c(I)cc(I)cc1I)C1CCCC1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(Oc1c(I)cc(I)cc1I)C1CCCCCC1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(Oc1c(I)cc(I)cc1I)C1CCCCCCC1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.

What is the InChIKey of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcycloheptanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxypropane-1-sulfonate?

The InChIKey is AEXWBZCEFXILDF-UHFFFAOYSA-H. The full InChI is InChI=1S/C24H18F2I6O9S.C21H18F3I3O7S.C19H20F3I3O7S.2C18H18F3I3O7S.C16H14F3I3O7S/c1-9(24(25,26)42(36,37)38)39-21(33)10-2-11(22(34)40-19-15(29)5-13(27)6-16(19)30)4-12(3-10)23(35)41-20-17(31)7-14(28)8-18(20)32;1-20(2,3)10-4-5-12(18(28)34-17-14(26)7-11(25)8-15(17)27)13(6-10)19(29)33-16(21(22,23)24)9-35(30,31)32;20-19(21,22)15(9-33(28,29)30)31-17(26)11-5-3-1-2-4-6-12(11)18(27)32-16-13(24)7-10(23)8-14(16)25;1-17(2)5-9(15(25)30-13(18(19,20)21)7-32(27,28)29)10(6-17)16(26)31-14-11(23)3-8(22)4-12(14)24;19-18(20,21)14(8-32(27,28)29)30-16(25)10-4-2-1-3-5-11(10)17(26)31-15-12(23)6-9(22)7-13(15)24;17-16(18,19)12(6-30(25,26)27)28-14(23)8-2-1-3-9(8)15(24)29-13-10(21)4-7(20)5-11(13)22/h5-12H,2-4H2,1H3,(H,36,37,38);4-8,16H,9H2,1-3H3,(H,30,31,32);7-8,11-12,15H,1-6,9H2,(H,28,29,30);3-4,9-10,13H,5-7H2,1-2H3,(H,27,28,29);6-7,10-11,14H,1-5,8H2,(H,27,28,29);4-5,8-9,12H,1-3,6H2,(H,25,26,27)/p-6.

What are the key properties of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcycloheptanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxypropane-1-sulfonate?

2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcycloheptanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxypropane-1-sulfonate has a molecular weight of 5378.38 g/mol, XLogP of 30.53, 38 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcycloheptanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclopentanecarbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 157093438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).