bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3-iodo-4-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzoate

C142H70F20I21N2O48S2-9 — CID 159886795

About bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3-iodo-4-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzoate

bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3-iodo-4-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzoate (PubChem CID 159886795) has the molecular formula C142H70F20I21N2O48S2-9 and a molecular weight of 5681.17 g/mol. Its IUPAC name is bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3-iodo-4-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzoate.

Molecular Properties

• Compound Name: bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3-iodo-4-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzoate
• PubChem CID: 159886795
• Molecular Formula: C142H70F20I21N2O48S2-9
• Molecular Weight: 5681.17 g/mol
• Exact Mass: 5679.22
• IUPAC Name: bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3-iodo-4-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzoate
• SMILES: CS(=O)(=O)Oc1c(I)cc(I)cc1C(=O)[O-].CS(=O)(=O)Oc1c(I)cc(I)cc1C(=O)[O-].O=C(CCCCCOC(=O)c1cc(I)cc(I)c1I)Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F.O=C(OC12CC3CC(C1)CC(C(=O)Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F)(C3)C2)c1cc(I)cc(I)c1I.O=C(OC1CCC(C(=O)Oc2c(F)c(F)c(C(=O)[O-])c(F)c2F)CC1)c1cc(I)cc(I)c1I.O=C(Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F)c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1.O=C(Oc1ccc(C(=O)Oc2c(F)c(F)c(C(=O)[O-])c(F)c2F)c2ccccc12)c1cc(I)cc(I)c1I.O=C([O-])c1ccc(I)c([N+](=O)[O-])c1.O=C([O-])c1ccc([N+](=O)[O-])c(I)c1
• InChI: InChI=1S/C25H17F4I3O6.C25H9F4I3O6.C21H13F4I3O6.C21H7F4I3O6.C20H13F4I3O6.2C8H6I2O5S.2C7H4INO4/c26-15-14(21(33)34)16(27)18(29)20(17(15)28)37-23(36)24-4-9-1-10(5-24)7-25(6-9,8-24)38-22(35)12-2-11(30)3-13(31)19(12)32;26-17-16(23(33)34)18(27)20(29)22(19(17)28)38-24(35)12-5-6-15(11-4-2-1-3-10(11)12)37-25(36)13-7-9(30)8-14(31)21(13)32;2*22-13-12(19(29)30)14(23)16(25)18(15(13)24)34-20(31)7-1-3-9(4-2-7)33-21(32)10-5-8(26)6-11(27)17(10)28;21-13-12(19(29)30)14(22)16(24)18(15(13)23)33-11(28)4-2-1-3-5-32-20(31)9-6-8(25)7-10(26)17(9)27;2*1-16(13,14)15-7-5(8(11)12)2-4(9)3-6(7)10;8-5-3-4(7(10)11)1-2-6(5)9(12)13;8-5-2-1-4(7(10)11)3-6(5)9(12)13/h2-3,9-10H,1,4-8H2,(H,33,34);1-8H,(H,33,34);5-7,9H,1-4H2,(H,29,30);1-6H,(H,29,30);6-7H,1-5H2,(H,29,30);2*2-3H,1H3,(H,11,12);2*1-3H,(H,10,11)/p-9
• InChIKey: NUFTZAWOHOKNRU-UHFFFAOYSA-E
• XLogP: 28.20
• TPSA: 797.19 Ų
• H-Bond Acceptors: 48
• Rotatable Bonds: 39
• Heavy Atoms: 235
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5681.17
LogP ≤ 5	28.20
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3-iodo-4-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzoate?

The IUPAC name of bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3-iodo-4-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzoate (CID 159886795) is bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3-iodo-4-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzoate.

What is the SMILES notation for bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3-iodo-4-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzoate?

The canonical SMILES for bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3-iodo-4-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzoate is CS(=O)(=O)Oc1c(I)cc(I)cc1C(=O)[O-].CS(=O)(=O)Oc1c(I)cc(I)cc1C(=O)[O-].O=C(CCCCCOC(=O)c1cc(I)cc(I)c1I)Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F.O=C(OC12CC3CC(C1)CC(C(=O)Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F)(C3)C2)c1cc(I)cc(I)c1I.O=C(OC1CCC(C(=O)Oc2c(F)c(F)c(C(=O)[O-])c(F)c2F)CC1)c1cc(I)cc(I)c1I.O=C(Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F)c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1.O=C(Oc1ccc(C(=O)Oc2c(F)c(F)c(C(=O)[O-])c(F)c2F)c2ccccc12)c1cc(I)cc(I)c1I.O=C([O-])c1ccc(I)c([N+](=O)[O-])c1.O=C([O-])c1ccc([N+](=O)[O-])c(I)c1.

What is the InChIKey of bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3-iodo-4-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzoate?

The InChIKey is NUFTZAWOHOKNRU-UHFFFAOYSA-E. The full InChI is InChI=1S/C25H17F4I3O6.C25H9F4I3O6.C21H13F4I3O6.C21H7F4I3O6.C20H13F4I3O6.2C8H6I2O5S.2C7H4INO4/c26-15-14(21(33)34)16(27)18(29)20(17(15)28)37-23(36)24-4-9-1-10(5-24)7-25(6-9,8-24)38-22(35)12-2-11(30)3-13(31)19(12)32;26-17-16(23(33)34)18(27)20(29)22(19(17)28)38-24(35)12-5-6-15(11-4-2-1-3-10(11)12)37-25(36)13-7-9(30)8-14(31)21(13)32;2*22-13-12(19(29)30)14(23)16(25)18(15(13)24)34-20(31)7-1-3-9(4-2-7)33-21(32)10-5-8(26)6-11(27)17(10)28;21-13-12(19(29)30)14(22)16(24)18(15(13)23)33-11(28)4-2-1-3-5-32-20(31)9-6-8(25)7-10(26)17(9)27;2*1-16(13,14)15-7-5(8(11)12)2-4(9)3-6(7)10;8-5-3-4(7(10)11)1-2-6(5)9(12)13;8-5-2-1-4(7(10)11)3-6(5)9(12)13/h2-3,9-10H,1,4-8H2,(H,33,34);1-8H,(H,33,34);5-7,9H,1-4H2,(H,29,30);1-6H,(H,29,30);6-7H,1-5H2,(H,29,30);2*2-3H,1H3,(H,11,12);2*1-3H,(H,10,11)/p-9.

What are the key properties of bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3-iodo-4-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzoate?

bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3-iodo-4-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzoate has a molecular weight of 5681.17 g/mol, XLogP of 28.20, 39 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3-iodo-4-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzoate is sourced from PubChem (CID 159886795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).