1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate

C111H75F17I18O42S6-6 — CID 159000307

About 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate

1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate (PubChem CID 159000307) has the molecular formula C111H75F17I18O42S6-6 and a molecular weight of 4880.42 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate
• PubChem CID: 159000307
• Molecular Formula: C111H75F17I18O42S6-6
• Molecular Weight: 4880.42 g/mol
• Exact Mass: 4878.46
• IUPAC Name: 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate
• SMILES: CC(OC(=O)C12CC3CC(CC(OC(=O)c4cc(I)cc(I)c4I)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(CCOC(=O)c1cc(I)cc(I)c1I)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1.O=C(OC1CC2CC1CC2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C(Oc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c2ccccc12)c1cc(I)cc(I)c1I.O=C(Oc1cccc2c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cccc12)c1cc(I)cc(I)c1I
• InChI: InChI=1S/2C21H12F3I3O7S.C21H21F2I3O7S.C18H16F3I3O7S.C17H10F3I3O7S.C13H10F3I3O7S/c22-21(23,24)17(9-35(30,31)32)34-19(28)13-5-1-4-12-11(13)3-2-6-16(12)33-20(29)14-7-10(25)8-15(26)18(14)27;22-21(23,24)17(9-35(30,31)32)34-19(28)13-5-6-16(12-4-2-1-3-11(12)13)33-20(29)14-7-10(25)8-15(26)18(14)27;1-10(21(22,23)34(29,30)31)32-18(28)19-5-11-2-12(6-19)8-20(7-11,9-19)33-17(27)14-3-13(24)4-15(25)16(14)26;19-18(20,21)14(6-32(27,28)29)31-16(25)10-2-8-1-7(10)3-13(8)30-17(26)11-4-9(22)5-12(23)15(11)24;18-17(19,20)13(7-31(26,27)28)30-15(24)8-1-3-10(4-2-8)29-16(25)11-5-9(21)6-12(22)14(11)23;14-13(15,16)9(5-27(22,23)24)26-10(20)1-2-25-12(21)7-3-6(17)4-8(18)11(7)19/h2*1-8,17H,9H2,(H,30,31,32);3-4,10-12H,2,5-9H2,1H3,(H,29,30,31);4-5,7-8,10,13-14H,1-3,6H2,(H,27,28,29);1-6,13H,7H2,(H,26,27,28);3-4,9H,1-2,5H2,(H,22,23,24)/p-6
• InChIKey: JRGLHSZSNMSBNW-UHFFFAOYSA-H
• XLogP: 27.59
• TPSA: 658.80 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 37
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4880.42
LogP ≤ 5	27.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate?

The IUPAC name of 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate (CID 159000307) is 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate.

What is the SMILES notation for 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate?

The canonical SMILES for 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate is CC(OC(=O)C12CC3CC(CC(OC(=O)c4cc(I)cc(I)c4I)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(CCOC(=O)c1cc(I)cc(I)c1I)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1.O=C(OC1CC2CC1CC2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C(Oc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c2ccccc12)c1cc(I)cc(I)c1I.O=C(Oc1cccc2c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cccc12)c1cc(I)cc(I)c1I.

What is the InChIKey of 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate?

The InChIKey is JRGLHSZSNMSBNW-UHFFFAOYSA-H. The full InChI is InChI=1S/2C21H12F3I3O7S.C21H21F2I3O7S.C18H16F3I3O7S.C17H10F3I3O7S.C13H10F3I3O7S/c22-21(23,24)17(9-35(30,31)32)34-19(28)13-5-1-4-12-11(13)3-2-6-16(12)33-20(29)14-7-10(25)8-15(26)18(14)27;22-21(23,24)17(9-35(30,31)32)34-19(28)13-5-6-16(12-4-2-1-3-11(12)13)33-20(29)14-7-10(25)8-15(26)18(14)27;1-10(21(22,23)34(29,30)31)32-18(28)19-5-11-2-12(6-19)8-20(7-11,9-19)33-17(27)14-3-13(24)4-15(25)16(14)26;19-18(20,21)14(6-32(27,28)29)31-16(25)10-2-8-1-7(10)3-13(8)30-17(26)11-4-9(22)5-12(23)15(11)24;18-17(19,20)13(7-31(26,27)28)30-15(24)8-1-3-10(4-2-8)29-16(25)11-5-9(21)6-12(22)14(11)23;14-13(15,16)9(5-27(22,23)24)26-10(20)1-2-25-12(21)7-3-6(17)4-8(18)11(7)19/h2*1-8,17H,9H2,(H,30,31,32);3-4,10-12H,2,5-9H2,1H3,(H,29,30,31);4-5,7-8,10,13-14H,1-3,6H2,(H,27,28,29);1-6,13H,7H2,(H,26,27,28);3-4,9H,1-2,5H2,(H,22,23,24)/p-6.

What are the key properties of 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate?

1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate has a molecular weight of 4880.42 g/mol, XLogP of 27.59, 37 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate is sourced from PubChem (CID 159000307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).