4-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonate;4-[4-[[2-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(4-iodobenzoyl)oxybutane-1-sulfonate;1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonate

C106H96F18I8O48S6-6 — CID 165055084

About 4-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonate;4-[4-[[2-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(4-iodobenzoyl)oxybutane-1-sulfonate;1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonate

4-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonate;4-[4-[[2-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(4-iodobenzoyl)oxybutane-1-sulfonate;1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonate (PubChem CID 165055084) has the molecular formula C106H96F18I8O48S6-6 and a molecular weight of 3687.48 g/mol. Its IUPAC name is 4-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonate;4-[4-[[2-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(4-iodobenzoyl)oxybutane-1-sulfonate;1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonate.

Molecular Properties

• Compound Name: 4-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonate;4-[4-[[2-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(4-iodobenzoyl)oxybutane-1-sulfonate;1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonate
• PubChem CID: 165055084
• Molecular Formula: C106H96F18I8O48S6-6
• Molecular Weight: 3687.48 g/mol
• Exact Mass: 3685.55
• IUPAC Name: 4-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonate;4-[4-[[2-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(4-iodobenzoyl)oxybutane-1-sulfonate;1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonate
• SMILES: CCC1(OC(=O)C2C3CC4C2OC(=O)C4C3OC(=O)CCC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])CCCC1.O=C(OC1C2CC3C1OC(=O)C3C2C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC1C2CC3C1OC(=O)C3C2C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])c1ccc(I)cc1.O=C(OC1C2CC3C1OC(=O)C3C2C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])c1ccc(I)cc1
• InChI: InChI=1S/C24H31F3O11S.C20H16F3I3O9S.C20H18F3IO9S.C20H19F3O9S.C11H8F3I3O5S.C11H10F3IO5S/c1-2-23(8-3-4-9-23)38-22(31)18-13-11-12-17(21(30)37-20(12)18)19(13)36-16(29)6-5-15(28)35-10-7-14(25)24(26,27)39(32,33)34;21-11(20(22,23)36(30,31)32)1-2-33-18(28)12-7-5-8-13(12)19(29)35-16(8)15(7)34-17(27)9-3-6(24)4-10(25)14(9)26;21-12(20(22,23)34(28,29)30)5-6-31-18(26)13-10-7-11-14(13)19(27)33-16(11)15(10)32-17(25)8-1-3-9(24)4-2-8;21-12(20(22,23)33(27,28)29)6-7-30-18(25)13-10-8-11-14(13)19(26)32-16(11)15(10)31-17(24)9-4-2-1-3-5-9;12-8(11(13,14)23(19,20)21)1-2-22-10(18)6-3-5(15)4-7(16)9(6)17;12-9(11(13,14)21(17,18)19)5-6-20-10(16)7-1-3-8(15)4-2-7/h12-14,17-20H,2-11H2,1H3,(H,32,33,34);3-4,7-8,11-13,15-16H,1-2,5H2,(H,30,31,32);1-4,10-16H,5-7H2,(H,28,29,30);1-5,10-16H,6-8H2,(H,27,28,29);3-4,8H,1-2H2,(H,19,20,21);1-4,9H,5-6H2,(H,17,18,19)/p-6
• InChIKey: QGZOZFNFNJOAIX-UHFFFAOYSA-H
• XLogP: 14.70
• TPSA: 737.70 Ų
• H-Bond Acceptors: 48
• Rotatable Bonds: 48
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3687.48
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	48

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 4-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonate;4-[4-[[2-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(4-iodobenzoyl)oxybutane-1-sulfonate;1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonate?

The IUPAC name of 4-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonate;4-[4-[[2-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(4-iodobenzoyl)oxybutane-1-sulfonate;1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonate (CID 165055084) is 4-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonate;4-[4-[[2-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(4-iodobenzoyl)oxybutane-1-sulfonate;1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonate.

What is the SMILES notation for 4-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonate;4-[4-[[2-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(4-iodobenzoyl)oxybutane-1-sulfonate;1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonate?

The canonical SMILES for 4-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonate;4-[4-[[2-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(4-iodobenzoyl)oxybutane-1-sulfonate;1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonate is CCC1(OC(=O)C2C3CC4C2OC(=O)C4C3OC(=O)CCC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])CCCC1.O=C(OC1C2CC3C1OC(=O)C3C2C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC1C2CC3C1OC(=O)C3C2C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])c1ccc(I)cc1.O=C(OC1C2CC3C1OC(=O)C3C2C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])c1ccc(I)cc1.

What is the InChIKey of 4-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonate;4-[4-[[2-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(4-iodobenzoyl)oxybutane-1-sulfonate;1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonate?

The InChIKey is QGZOZFNFNJOAIX-UHFFFAOYSA-H. The full InChI is InChI=1S/C24H31F3O11S.C20H16F3I3O9S.C20H18F3IO9S.C20H19F3O9S.C11H8F3I3O5S.C11H10F3IO5S/c1-2-23(8-3-4-9-23)38-22(31)18-13-11-12-17(21(30)37-20(12)18)19(13)36-16(29)6-5-15(28)35-10-7-14(25)24(26,27)39(32,33)34;21-11(20(22,23)36(30,31)32)1-2-33-18(28)12-7-5-8-13(12)19(29)35-16(8)15(7)34-17(27)9-3-6(24)4-10(25)14(9)26;21-12(20(22,23)34(28,29)30)5-6-31-18(26)13-10-7-11-14(13)19(27)33-16(11)15(10)32-17(25)8-1-3-9(24)4-2-8;21-12(20(22,23)33(27,28)29)6-7-30-18(25)13-10-8-11-14(13)19(26)32-16(11)15(10)31-17(24)9-4-2-1-3-5-9;12-8(11(13,14)23(19,20)21)1-2-22-10(18)6-3-5(15)4-7(16)9(6)17;12-9(11(13,14)21(17,18)19)5-6-20-10(16)7-1-3-8(15)4-2-7/h12-14,17-20H,2-11H2,1H3,(H,32,33,34);3-4,7-8,11-13,15-16H,1-2,5H2,(H,30,31,32);1-4,10-16H,5-7H2,(H,28,29,30);1-5,10-16H,6-8H2,(H,27,28,29);3-4,8H,1-2H2,(H,19,20,21);1-4,9H,5-6H2,(H,17,18,19)/p-6.

What are the key properties of 4-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonate;4-[4-[[2-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(4-iodobenzoyl)oxybutane-1-sulfonate;1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonate?

4-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonate;4-[4-[[2-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(4-iodobenzoyl)oxybutane-1-sulfonate;1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonate has a molecular weight of 3687.48 g/mol, XLogP of 14.70, 48 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-benzoyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,2-trifluorobutane-1-sulfonate;4-[4-[[2-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonate;1,1,2-trifluoro-4-(4-iodobenzoyl)oxybutane-1-sulfonate;1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate;1,1,2-trifluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonate is sourced from PubChem (CID 165055084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).