bis(2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;10-phenylthioxanthen-10-ium-9-one;bis(1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane);2,3,6-triiodobenzoate

C146H124F16I4O30S10 — CID 158363736

About bis(2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;10-phenylthioxanthen-10-ium-9-one;bis(1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane);2,3,6-triiodobenzoate

bis(2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;10-phenylthioxanthen-10-ium-9-one;bis(1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane);2,3,6-triiodobenzoate (PubChem CID 158363736) has the molecular formula C146H124F16I4O30S10 and a molecular weight of 3490.82 g/mol. Its IUPAC name is bis(2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;10-phenylthioxanthen-10-ium-9-one;bis(1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane);2,3,6-triiodobenzoate.

Molecular Properties

• Compound Name: bis(2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;10-phenylthioxanthen-10-ium-9-one;bis(1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane);2,3,6-triiodobenzoate
• PubChem CID: 158363736
• Molecular Formula: C146H124F16I4O30S10
• Molecular Weight: 3490.82 g/mol
• Exact Mass: 3488.13
• IUPAC Name: bis(2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;10-phenylthioxanthen-10-ium-9-one;bis(1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane);2,3,6-triiodobenzoate
• SMILES: CS(=O)(=O)[C-](CC(F)(F)F)S(=O)(=O)C(F)(F)F.CS(=O)(=O)[C-](CC(F)(F)F)S(=O)(=O)C(F)(F)F.O=C([O-])c1c(I)ccc(I)c1I.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OCC(F)(F)S(=O)(=O)[O-])C13.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OCC(F)(F)S(=O)(=O)[O-])C13.O=c1c2ccccc2[s+](-c2ccccc2)c2ccccc12.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/2C22H26F2O9S.C19H13OS.C18H13OS.2C18H13S.C12H10I.C7H3I3O2.2C5H5F6O4S2/c2*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;20-19-15-10-4-6-12-17(15)21(14-8-2-1-3-9-14)18-13-7-5-11-16(18)19;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;8-3-1-2-4(9)6(10)5(3)7(11)12;2*1-16(12,13)3(2-4(6,7)8)17(14,15)5(9,10)11/h2*9-17H,1-8H2,(H,28,29,30);1-13H;1-13H;2*1-13H;1-10H;1-2H,(H,11,12);2*2H2,1H3/q;;5*+1;;2*-1/p-3
• InChIKey: GTTVKGPBNLKBPS-UHFFFAOYSA-K
• XLogP: 29.14
• TPSA: 475.19 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3490.82
LogP ≤ 5	29.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 bis(2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;10-phenylthioxanthen-10-ium-9-one;bis(1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane);2,3,6-triiodobenzoate?

The IUPAC name of bis(2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;10-phenylthioxanthen-10-ium-9-one;bis(1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane);2,3,6-triiodobenzoate (CID 158363736) is bis(2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;10-phenylthioxanthen-10-ium-9-one;bis(1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane);2,3,6-triiodobenzoate.

What is the SMILES notation for bis(2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;10-phenylthioxanthen-10-ium-9-one;bis(1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane);2,3,6-triiodobenzoate?

The canonical SMILES for bis(2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;10-phenylthioxanthen-10-ium-9-one;bis(1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane);2,3,6-triiodobenzoate is CS(=O)(=O)[C-](CC(F)(F)F)S(=O)(=O)C(F)(F)F.CS(=O)(=O)[C-](CC(F)(F)F)S(=O)(=O)C(F)(F)F.O=C([O-])c1c(I)ccc(I)c1I.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OCC(F)(F)S(=O)(=O)[O-])C13.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OCC(F)(F)S(=O)(=O)[O-])C13.O=c1c2ccccc2[s+](-c2ccccc2)c2ccccc12.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of bis(2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;10-phenylthioxanthen-10-ium-9-one;bis(1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane);2,3,6-triiodobenzoate?

The InChIKey is GTTVKGPBNLKBPS-UHFFFAOYSA-K. The full InChI is InChI=1S/2C22H26F2O9S.C19H13OS.C18H13OS.2C18H13S.C12H10I.C7H3I3O2.2C5H5F6O4S2/c2*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;20-19-15-10-4-6-12-17(15)21(14-8-2-1-3-9-14)18-13-7-5-11-16(18)19;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;8-3-1-2-4(9)6(10)5(3)7(11)12;2*1-16(12,13)3(2-4(6,7)8)17(14,15)5(9,10)11/h2*9-17H,1-8H2,(H,28,29,30);1-13H;1-13H;2*1-13H;1-10H;1-2H,(H,11,12);2*2H2,1H3/q;;5*+1;;2*-1/p-3.

What are the key properties of bis(2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;10-phenylthioxanthen-10-ium-9-one;bis(1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane);2,3,6-triiodobenzoate?

bis(2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;10-phenylthioxanthen-10-ium-9-one;bis(1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane);2,3,6-triiodobenzoate has a molecular weight of 3490.82 g/mol, XLogP of 29.14, 25 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoroethanesulfonate);diphenyliodanium;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;10-phenylthioxanthen-10-ium-9-one;bis(1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane);2,3,6-triiodobenzoate is sourced from PubChem (CID 158363736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).