2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;diphenyl-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate

C108H89F7I8O24S6 — CID 158209998

About 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;diphenyl-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate

2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;diphenyl-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate (PubChem CID 158209998) has the molecular formula C108H89F7I8O24S6 and a molecular weight of 3111.50 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;diphenyl-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;diphenyl-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate
• PubChem CID: 158209998
• Molecular Formula: C108H89F7I8O24S6
• Molecular Weight: 3111.50 g/mol
• Exact Mass: 3109.63
• IUPAC Name: 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;diphenyl-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate
• SMILES: CC(OC(=O)CCCOC(=O)c1c(I)ccc(I)c1I)C(F)(F)S(=O)(=O)[O-].Ic1ccc(I)c(OCCOc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c1I.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(I)ccc(I)c1O.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OCC(F)(F)S(=O)(=O)[O-])C13.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C26H20I3O2S.C22H26F2O9S.2C18H13S.C14H13F2I3O7S.C10H7F3I2O6S/c27-23-15-16-24(28)26(25(23)29)31-18-17-30-19-11-13-22(14-12-19)32(20-7-3-1-4-8-20)21-9-5-2-6-10-21;23-22(24,34(28,29)30)8-31-18(25)14-12-4-13-15(14)19(26)32-16(13)17(12)33-20(27)21-5-9-1-10(6-21)3-11(2-9)7-21;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-7(14(15,16)27(22,23)24)26-10(20)3-2-6-25-13(21)11-8(17)4-5-9(18)12(11)19;11-10(12,13)6(3-22(18,19)20)21-9(17)7-4(14)1-2-5(15)8(7)16/h1-16H,17-18H2;9-17H,1-8H2,(H,28,29,30);2*1-13H;4-5,7H,2-3,6H2,1H3,(H,22,23,24);1-2,6,16H,3H2,(H,18,19,20)/q+1;;2*+1;;/p-3
• InChIKey: GBYOQPCWWZKIJB-UHFFFAOYSA-K
• XLogP: 26.86
• TPSA: 368.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3111.50
LogP ≤ 5	26.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;diphenyl-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate?

The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;diphenyl-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate (CID 158209998) is 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;diphenyl-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate.

What is the SMILES notation for 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;diphenyl-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate?

The canonical SMILES for 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;diphenyl-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate is CC(OC(=O)CCCOC(=O)c1c(I)ccc(I)c1I)C(F)(F)S(=O)(=O)[O-].Ic1ccc(I)c(OCCOc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c1I.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(I)ccc(I)c1O.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OCC(F)(F)S(=O)(=O)[O-])C13.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;diphenyl-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate?

The InChIKey is GBYOQPCWWZKIJB-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H20I3O2S.C22H26F2O9S.2C18H13S.C14H13F2I3O7S.C10H7F3I2O6S/c27-23-15-16-24(28)26(25(23)29)31-18-17-30-19-11-13-22(14-12-19)32(20-7-3-1-4-8-20)21-9-5-2-6-10-21;23-22(24,34(28,29)30)8-31-18(25)14-12-4-13-15(14)19(26)32-16(13)17(12)33-20(27)21-5-9-1-10(6-21)3-11(2-9)7-21;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-7(14(15,16)27(22,23)24)26-10(20)3-2-6-25-13(21)11-8(17)4-5-9(18)12(11)19;11-10(12,13)6(3-22(18,19)20)21-9(17)7-4(14)1-2-5(15)8(7)16/h1-16H,17-18H2;9-17H,1-8H2,(H,28,29,30);2*1-13H;4-5,7H,2-3,6H2,1H3,(H,22,23,24);1-2,6,16H,3H2,(H,18,19,20)/q+1;;2*+1;;/p-3.

What are the key properties of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;diphenyl-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate?

2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;diphenyl-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate has a molecular weight of 3111.50 g/mol, XLogP of 26.86, 28 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;diphenyl-[4-[2-(2,3,6-triiodophenoxy)ethoxy]phenyl]sulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate is sourced from PubChem (CID 158209998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).