2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate

C90H48F10I22O36S4-4 — CID 158644740

About 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate

2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate (PubChem CID 158644740) has the molecular formula C90H48F10I22O36S4-4 and a molecular weight of 4815.47 g/mol. Its IUPAC name is 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate
• PubChem CID: 158644740
• Molecular Formula: C90H48F10I22O36S4-4
• Molecular Weight: 4815.47 g/mol
• Exact Mass: 4813.97
• IUPAC Name: 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate
• SMILES: CC(C(=O)Oc1c(I)cc(I)cc1I)(C(=O)Oc1c(I)cc(I)cc1I)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CC(OC(=O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)c(C(=O)Oc2c(I)cc(I)cc2I)cc1C(=O)Oc1c(I)cc(I)cc1I)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)cc(C(=O)Oc2c(I)cc(I)cc2I)c1)C(F)(F)S(=O)(=O)[O-].O=C(CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)OCc1ccccc1I
• InChI: InChI=1S/C31H13F2I9O11S.C24H12F2I6O9S.C20H11F3I6O9S.C15H16F3IO7S/c1-10(31(32,33)54(47,48)49)50-27(43)14-8-16(29(45)52-25-20(39)4-12(35)5-21(25)40)17(30(46)53-26-22(41)6-13(36)7-23(26)42)9-15(14)28(44)51-24-18(37)2-11(34)3-19(24)38;1-9(24(25,26)42(36,37)38)39-21(33)10-2-11(22(34)40-19-15(29)5-13(27)6-16(19)30)4-12(3-10)23(35)41-20-17(31)7-14(28)8-18(20)32;1-19(16(30)36-13(20(21,22)23)6-39(33,34)35,17(31)37-14-9(26)2-7(24)3-10(14)27)18(32)38-15-11(28)4-8(25)5-12(15)29;16-15(17,18)12(9-27(22,23)24)26-14(21)7-3-6-13(20)25-8-10-4-1-2-5-11(10)19/h2-10H,1H3,(H,47,48,49);2-9H,1H3,(H,36,37,38);2-5,13H,6H2,1H3,(H,33,34,35);1-2,4-5,12H,3,6-9H2,(H,22,23,24)/p-4
• InChIKey: IAVBANAMVGTIFS-UHFFFAOYSA-J
• XLogP: 26.28
• TPSA: 544.40 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 35
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4815.47
LogP ≤ 5	26.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate?

The IUPAC name of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate (CID 158644740) is 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate.

What is the SMILES notation for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate?

The canonical SMILES for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate is CC(C(=O)Oc1c(I)cc(I)cc1I)(C(=O)Oc1c(I)cc(I)cc1I)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CC(OC(=O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)c(C(=O)Oc2c(I)cc(I)cc2I)cc1C(=O)Oc1c(I)cc(I)cc1I)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)cc(C(=O)Oc2c(I)cc(I)cc2I)c1)C(F)(F)S(=O)(=O)[O-].O=C(CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)OCc1ccccc1I.

What is the InChIKey of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate?

The InChIKey is IAVBANAMVGTIFS-UHFFFAOYSA-J. The full InChI is InChI=1S/C31H13F2I9O11S.C24H12F2I6O9S.C20H11F3I6O9S.C15H16F3IO7S/c1-10(31(32,33)54(47,48)49)50-27(43)14-8-16(29(45)52-25-20(39)4-12(35)5-21(25)40)17(30(46)53-26-22(41)6-13(36)7-23(26)42)9-15(14)28(44)51-24-18(37)2-11(34)3-19(24)38;1-9(24(25,26)42(36,37)38)39-21(33)10-2-11(22(34)40-19-15(29)5-13(27)6-16(19)30)4-12(3-10)23(35)41-20-17(31)7-14(28)8-18(20)32;1-19(16(30)36-13(20(21,22)23)6-39(33,34)35,17(31)37-14-9(26)2-7(24)3-10(14)27)18(32)38-15-11(28)4-8(25)5-12(15)29;16-15(17,18)12(9-27(22,23)24)26-14(21)7-3-6-13(20)25-8-10-4-1-2-5-11(10)19/h2-10H,1H3,(H,47,48,49);2-9H,1H3,(H,36,37,38);2-5,13H,6H2,1H3,(H,33,34,35);1-2,4-5,12H,3,6-9H2,(H,22,23,24)/p-4.

What are the key properties of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate?

2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate has a molecular weight of 4815.47 g/mol, XLogP of 26.28, 35 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 158644740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).