heptakis(barium(2+));bis(1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate);bis(2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate);bis(3,3,3-trifluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate);bis(3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate)

C184H136Ba7F34I40O92S14 — CID 159190346

About heptakis(barium(2+));bis(1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate);bis(2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate);bis(3,3,3-trifluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate);bis(3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate)

heptakis(barium(2+));bis(1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate);bis(2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate);bis(3,3,3-trifluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate);bis(3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate) (PubChem CID 159190346) has the molecular formula C184H136Ba7F34I40O92S14 and a molecular weight of 10951.35 g/mol. Its IUPAC name is heptakis(barium(2+));bis(1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate);bis(2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate);bis(3,3,3-trifluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate);bis(3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate).

Molecular Properties

• Compound Name: heptakis(barium(2+));bis(1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate);bis(2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate);bis(3,3,3-trifluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate);bis(3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate)
• PubChem CID: 159190346
• Molecular Formula: C184H136Ba7F34I40O92S14
• Molecular Weight: 10951.35 g/mol
• Exact Mass: 10951.67
• IUPAC Name: heptakis(barium(2+));bis(1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate);bis(2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate);bis(3,3,3-trifluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate);bis(3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate)
• SMILES: CC(OC(=O)c1cc(I)cc(I)c1O)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1cc(I)cc(I)c1O)C(F)(F)S(=O)(=O)[O-].O=C(/C=C\C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)Oc1c(I)cc(I)cc1I.O=C(/C=C\C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)Oc1c(I)cc(I)cc1I.O=C(CCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)Oc1c(I)cc(I)cc1I.O=C(CCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)Oc1c(I)cc(I)cc1I.O=C(CCCOC(=O)c1cc(I)cc(I)c1I)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(CCCOC(=O)c1cc(I)cc(I)c1I)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(CS(=O)(=O)[O-])Oc1c(I)cc(I)cc1I.O=C(CS(=O)(=O)[O-])Oc1c(I)cc(I)cc1I.O=C(Oc1c(I)cc(I)cc1I)C1CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC1.O=C(Oc1c(I)cc(I)cc1I)C1CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC1.O=C(Oc1c(I)cc(I)cc1I)C1CCCCC1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(Oc1c(I)cc(I)cc1I)C1CCCCC1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.[Ba+2].[Ba+2].[Ba+2].[Ba+2].[Ba+2].[Ba+2].[Ba+2]
• InChI: InChI=1S/4C17H16F3I3O7S.2C14H12F3I3O7S.2C13H10F3I3O7S.2C13H8F3I3O7S.2C10H8F2I2O6S.2C8H5I3O5S.7Ba/c2*18-17(19,20)13(7-31(26,27)28)29-15(24)8-1-3-9(4-2-8)16(25)30-14-11(22)5-10(21)6-12(14)23;2*18-17(19,20)13(7-31(26,27)28)29-15(24)9-3-1-2-4-10(9)16(25)30-14-11(22)5-8(21)6-12(14)23;2*15-14(16,17)10(6-28(23,24)25)27-11(21)2-1-3-26-13(22)8-4-7(18)5-9(19)12(8)20;4*14-13(15,16)9(5-27(22,23)24)25-10(20)1-2-11(21)26-12-7(18)3-6(17)4-8(12)19;2*1-4(10(11,12)21(17,18)19)20-9(16)6-2-5(13)3-7(14)8(6)15;2*9-4-1-5(10)8(6(11)2-4)16-7(12)3-17(13,14)15;;;;;;;/h2*5-6,8-9,13H,1-4,7H2,(H,26,27,28);2*5-6,9-10,13H,1-4,7H2,(H,26,27,28);2*4-5,10H,1-3,6H2,(H,23,24,25);2*3-4,9H,1-2,5H2,(H,22,23,24);2*1-4,9H,5H2,(H,22,23,24);2*2-4,15H,1H3,(H,17,18,19);2*1-2H,3H2,(H,13,14,15);;;;;;;/q;;;;;;;;;;;;;;7*+2/p-14/b;;;;;;;;2*2-1-
• InChIKey: KNZUOPSMSBQVAL-DJMGKNLHSA-A
• XLogP: 42.02
• TPSA: 1472.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 92
• Rotatable Bonds: 80
• Heavy Atoms: 371
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	10951.35
LogP ≤ 5	42.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	92

Frequently Asked Questions

What is the IUPAC name of heptakis(barium(2+));bis(1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate);bis(2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate);bis(3,3,3-trifluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate);bis(3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate)?

The IUPAC name of heptakis(barium(2+));bis(1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate);bis(2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate);bis(3,3,3-trifluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate);bis(3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate) (CID 159190346) is heptakis(barium(2+));bis(1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate);bis(2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate);bis(3,3,3-trifluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate);bis(3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate).

What is the SMILES notation for heptakis(barium(2+));bis(1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate);bis(2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate);bis(3,3,3-trifluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate);bis(3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate)?

The canonical SMILES for heptakis(barium(2+));bis(1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate);bis(2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate);bis(3,3,3-trifluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate);bis(3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate) is CC(OC(=O)c1cc(I)cc(I)c1O)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1cc(I)cc(I)c1O)C(F)(F)S(=O)(=O)[O-].O=C(/C=C\C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)Oc1c(I)cc(I)cc1I.O=C(/C=C\C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)Oc1c(I)cc(I)cc1I.O=C(CCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)Oc1c(I)cc(I)cc1I.O=C(CCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)Oc1c(I)cc(I)cc1I.O=C(CCCOC(=O)c1cc(I)cc(I)c1I)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(CCCOC(=O)c1cc(I)cc(I)c1I)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(CS(=O)(=O)[O-])Oc1c(I)cc(I)cc1I.O=C(CS(=O)(=O)[O-])Oc1c(I)cc(I)cc1I.O=C(Oc1c(I)cc(I)cc1I)C1CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC1.O=C(Oc1c(I)cc(I)cc1I)C1CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC1.O=C(Oc1c(I)cc(I)cc1I)C1CCCCC1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(Oc1c(I)cc(I)cc1I)C1CCCCC1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.[Ba+2].[Ba+2].[Ba+2].[Ba+2].[Ba+2].[Ba+2].[Ba+2].

What is the InChIKey of heptakis(barium(2+));bis(1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate);bis(2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate);bis(3,3,3-trifluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate);bis(3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate)?

The InChIKey is KNZUOPSMSBQVAL-DJMGKNLHSA-A. The full InChI is InChI=1S/4C17H16F3I3O7S.2C14H12F3I3O7S.2C13H10F3I3O7S.2C13H8F3I3O7S.2C10H8F2I2O6S.2C8H5I3O5S.7Ba/c2*18-17(19,20)13(7-31(26,27)28)29-15(24)8-1-3-9(4-2-8)16(25)30-14-11(22)5-10(21)6-12(14)23;2*18-17(19,20)13(7-31(26,27)28)29-15(24)9-3-1-2-4-10(9)16(25)30-14-11(22)5-8(21)6-12(14)23;2*15-14(16,17)10(6-28(23,24)25)27-11(21)2-1-3-26-13(22)8-4-7(18)5-9(19)12(8)20;4*14-13(15,16)9(5-27(22,23)24)25-10(20)1-2-11(21)26-12-7(18)3-6(17)4-8(12)19;2*1-4(10(11,12)21(17,18)19)20-9(16)6-2-5(13)3-7(14)8(6)15;2*9-4-1-5(10)8(6(11)2-4)16-7(12)3-17(13,14)15;;;;;;;/h2*5-6,8-9,13H,1-4,7H2,(H,26,27,28);2*5-6,9-10,13H,1-4,7H2,(H,26,27,28);2*4-5,10H,1-3,6H2,(H,23,24,25);2*3-4,9H,1-2,5H2,(H,22,23,24);2*1-4,9H,5H2,(H,22,23,24);2*2-4,15H,1H3,(H,17,18,19);2*1-2H,3H2,(H,13,14,15);;;;;;;/q;;;;;;;;;;;;;;7*+2/p-14/b;;;;;;;;2*2-1-;;;;;;;;;;;.

What are the key properties of heptakis(barium(2+));bis(1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate);bis(2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate);bis(3,3,3-trifluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate);bis(3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate)?

heptakis(barium(2+));bis(1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate);bis(2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate);bis(3,3,3-trifluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate);bis(3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate) has a molecular weight of 10951.35 g/mol, XLogP of 42.02, 80 rotatable bonds, 2 hydrogen bond donors, and 92 hydrogen bond acceptors.

Where does this data come from?

All data for heptakis(barium(2+));bis(1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate);bis(2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate);bis(3,3,3-trifluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate);bis(3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate) is sourced from PubChem (CID 159190346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).