2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;[4-(2,2-difluoropropoxy)-4-oxobutyl] 4-iodobenzoate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate

C94H81F22I6O41S5-5 — CID 161140317

About 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;[4-(2,2-difluoropropoxy)-4-oxobutyl] 4-iodobenzoate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate

2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;[4-(2,2-difluoropropoxy)-4-oxobutyl] 4-iodobenzoate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 161140317) has the molecular formula C94H81F22I6O41S5-5 and a molecular weight of 3206.36 g/mol. Its IUPAC name is 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;[4-(2,2-difluoropropoxy)-4-oxobutyl] 4-iodobenzoate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;[4-(2,2-difluoropropoxy)-4-oxobutyl] 4-iodobenzoate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
• PubChem CID: 161140317
• Molecular Formula: C94H81F22I6O41S5-5
• Molecular Weight: 3206.36 g/mol
• Exact Mass: 3204.68
• IUPAC Name: 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;[4-(2,2-difluoropropoxy)-4-oxobutyl] 4-iodobenzoate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
• SMILES: CC(F)(F)COC(=O)CCCOC(=O)c1ccc(I)cc1.O=C(CCOC(=O)c1cccc(I)c1)OCCS(=O)(=O)[O-].O=C(COC(=O)c1ccccc1I)OCC(F)(F)S(=O)(=O)[O-].O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)c(OC(=O)C2C3CC4OC(=O)C2C4C3)c1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)c(OC(=O)C2CC3CCC2C3)c1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)c(OC(=O)C2CCCCC2)c1
• InChI: InChI=1S/C20H15F6IO9S.C19H17F6IO7S.C18H17F6IO7S.C14H15F2IO4.C12H13IO7S.C11H9F2IO7S/c21-19(22,23)18(20(24,25)26,6-37(31,32)33)36-15(28)7-1-2-10(27)12(4-7)35-16(29)13-8-3-9-11(5-8)34-17(30)14(9)13;20-18(21,22)17(19(23,24)25,8-34(29,30)31)33-15(27)11-3-4-13(26)14(7-11)32-16(28)12-6-9-1-2-10(12)5-9;19-17(20,21)16(18(22,23)24,9-33(28,29)30)32-15(27)11-6-7-12(25)13(8-11)31-14(26)10-4-2-1-3-5-10;1-14(15,16)9-21-12(18)3-2-8-20-13(19)10-4-6-11(17)7-5-10;13-10-3-1-2-9(8-10)12(15)20-5-4-11(14)19-6-7-21(16,17)18;12-11(13,22(17,18)19)6-21-9(15)5-20-10(16)7-3-1-2-4-8(7)14/h1-2,4,8-9,11,13-14H,3,5-6H2,(H,31,32,33);3-4,7,9-10,12H,1-2,5-6,8H2,(H,29,30,31);6-8,10H,1-5,9H2,(H,28,29,30);4-7H,2-3,8-9H2,1H3;1-3,8H,4-7H2,(H,16,17,18);1-4H,5-6H2,(H,17,18,19)/p-5
• InChIKey: UNIWTVAVPWIJDS-UHFFFAOYSA-I
• XLogP: 16.98
• TPSA: 627.90 Ų
• H-Bond Acceptors: 41
• Rotatable Bonds: 38
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3206.36
LogP ≤ 5	16.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;[4-(2,2-difluoropropoxy)-4-oxobutyl] 4-iodobenzoate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

The IUPAC name of 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;[4-(2,2-difluoropropoxy)-4-oxobutyl] 4-iodobenzoate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate (CID 161140317) is 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;[4-(2,2-difluoropropoxy)-4-oxobutyl] 4-iodobenzoate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate.

What is the SMILES notation for 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;[4-(2,2-difluoropropoxy)-4-oxobutyl] 4-iodobenzoate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

The canonical SMILES for 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;[4-(2,2-difluoropropoxy)-4-oxobutyl] 4-iodobenzoate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate is CC(F)(F)COC(=O)CCCOC(=O)c1ccc(I)cc1.O=C(CCOC(=O)c1cccc(I)c1)OCCS(=O)(=O)[O-].O=C(COC(=O)c1ccccc1I)OCC(F)(F)S(=O)(=O)[O-].O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)c(OC(=O)C2C3CC4OC(=O)C2C4C3)c1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)c(OC(=O)C2CC3CCC2C3)c1.O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)c(OC(=O)C2CCCCC2)c1.

What is the InChIKey of 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;[4-(2,2-difluoropropoxy)-4-oxobutyl] 4-iodobenzoate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

The InChIKey is UNIWTVAVPWIJDS-UHFFFAOYSA-I. The full InChI is InChI=1S/C20H15F6IO9S.C19H17F6IO7S.C18H17F6IO7S.C14H15F2IO4.C12H13IO7S.C11H9F2IO7S/c21-19(22,23)18(20(24,25)26,6-37(31,32)33)36-15(28)7-1-2-10(27)12(4-7)35-16(29)13-8-3-9-11(5-8)34-17(30)14(9)13;20-18(21,22)17(19(23,24)25,8-34(29,30)31)33-15(27)11-3-4-13(26)14(7-11)32-16(28)12-6-9-1-2-10(12)5-9;19-17(20,21)16(18(22,23)24,9-33(28,29)30)32-15(27)11-6-7-12(25)13(8-11)31-14(26)10-4-2-1-3-5-10;1-14(15,16)9-21-12(18)3-2-8-20-13(19)10-4-6-11(17)7-5-10;13-10-3-1-2-9(8-10)12(15)20-5-4-11(14)19-6-7-21(16,17)18;12-11(13,22(17,18)19)6-21-9(15)5-20-10(16)7-3-1-2-4-8(7)14/h1-2,4,8-9,11,13-14H,3,5-6H2,(H,31,32,33);3-4,7,9-10,12H,1-2,5-6,8H2,(H,29,30,31);6-8,10H,1-5,9H2,(H,28,29,30);4-7H,2-3,8-9H2,1H3;1-3,8H,4-7H2,(H,16,17,18);1-4H,5-6H2,(H,17,18,19)/p-5.

What are the key properties of 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;[4-(2,2-difluoropropoxy)-4-oxobutyl] 4-iodobenzoate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;[4-(2,2-difluoropropoxy)-4-oxobutyl] 4-iodobenzoate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 3206.36 g/mol, XLogP of 16.98, 38 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;[4-(2,2-difluoropropoxy)-4-oxobutyl] 4-iodobenzoate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 161140317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).