2-[2,2-bis[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-diiodobenzoyl)oxy-2-[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-triiodobenzoyl)oxy-2-[(2,3,6-triiodobenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate

C90H64F12I20O40S4-4 — CID 167603694

About 2-[2,2-bis[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-diiodobenzoyl)oxy-2-[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-triiodobenzoyl)oxy-2-[(2,3,6-triiodobenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate

2-[2,2-bis[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-diiodobenzoyl)oxy-2-[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-triiodobenzoyl)oxy-2-[(2,3,6-triiodobenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate (PubChem CID 167603694) has the molecular formula C90H64F12I20O40S4-4 and a molecular weight of 4679.79 g/mol. Its IUPAC name is 2-[2,2-bis[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-diiodobenzoyl)oxy-2-[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-triiodobenzoyl)oxy-2-[(2,3,6-triiodobenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[2,2-bis[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-diiodobenzoyl)oxy-2-[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-triiodobenzoyl)oxy-2-[(2,3,6-triiodobenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate
• PubChem CID: 167603694
• Molecular Formula: C90H64F12I20O40S4-4
• Molecular Weight: 4679.79 g/mol
• Exact Mass: 4678.26
• IUPAC Name: 2-[2,2-bis[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-diiodobenzoyl)oxy-2-[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-triiodobenzoyl)oxy-2-[(2,3,6-triiodobenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate
• SMILES: CC(COC(=O)c1c(I)ccc(I)c1I)(COC(=O)c1c(I)ccc(I)c1I)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CC(COC(=O)c1c(I)ccc(I)c1O)(COC(=O)c1c(I)ccc(I)c1O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(COC(=O)c1c(I)ccc(I)c1I)(COC(=O)c1c(I)ccc(I)c1I)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(COC(=O)c1c(I)ccc(I)c1O)(COC(=O)c1c(I)ccc(I)c1O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F
• InChI: InChI=1S/C23H17F3I6O9S.C23H19F3I4O11S.C22H15F3I6O9S.C22H17F3I4O11S/c2*1-2-22(21(35)41-14(23(24,25)26)7-42(36,37)38,8-39-19(33)15-10(27)3-5-12(29)17(15)31)9-40-20(34)16-11(28)4-6-13(30)18(16)32;2*1-21(20(34)40-13(22(23,24)25)6-41(35,36)37,7-38-18(32)14-9(26)2-4-11(28)16(14)30)8-39-19(33)15-10(27)3-5-12(29)17(15)31/h3-6,14H,2,7-9H2,1H3,(H,36,37,38);3-6,14,31-32H,2,7-9H2,1H3,(H,36,37,38);2-5,13H,6-8H2,1H3,(H,35,36,37);2-5,13,30-31H,6-8H2,1H3,(H,35,36,37)/p-4
• InChIKey: KCBVQCAUDXHRGI-UHFFFAOYSA-J
• XLogP: 22.60
• TPSA: 625.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 40
• Rotatable Bonds: 42
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4679.79
LogP ≤ 5	22.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	40

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-diiodobenzoyl)oxy-2-[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-triiodobenzoyl)oxy-2-[(2,3,6-triiodobenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate?

The IUPAC name of 2-[2,2-bis[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-diiodobenzoyl)oxy-2-[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-triiodobenzoyl)oxy-2-[(2,3,6-triiodobenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate (CID 167603694) is 2-[2,2-bis[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-diiodobenzoyl)oxy-2-[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-triiodobenzoyl)oxy-2-[(2,3,6-triiodobenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate.

What is the SMILES notation for 2-[2,2-bis[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-diiodobenzoyl)oxy-2-[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-triiodobenzoyl)oxy-2-[(2,3,6-triiodobenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate?

The canonical SMILES for 2-[2,2-bis[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-diiodobenzoyl)oxy-2-[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-triiodobenzoyl)oxy-2-[(2,3,6-triiodobenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate is CC(COC(=O)c1c(I)ccc(I)c1I)(COC(=O)c1c(I)ccc(I)c1I)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CC(COC(=O)c1c(I)ccc(I)c1O)(COC(=O)c1c(I)ccc(I)c1O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(COC(=O)c1c(I)ccc(I)c1I)(COC(=O)c1c(I)ccc(I)c1I)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(COC(=O)c1c(I)ccc(I)c1O)(COC(=O)c1c(I)ccc(I)c1O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.

What is the InChIKey of 2-[2,2-bis[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-diiodobenzoyl)oxy-2-[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-triiodobenzoyl)oxy-2-[(2,3,6-triiodobenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate?

The InChIKey is KCBVQCAUDXHRGI-UHFFFAOYSA-J. The full InChI is InChI=1S/C23H17F3I6O9S.C23H19F3I4O11S.C22H15F3I6O9S.C22H17F3I4O11S/c2*1-2-22(21(35)41-14(23(24,25)26)7-42(36,37)38,8-39-19(33)15-10(27)3-5-12(29)17(15)31)9-40-20(34)16-11(28)4-6-13(30)18(16)32;2*1-21(20(34)40-13(22(23,24)25)6-41(35,36)37,7-38-18(32)14-9(26)2-4-11(28)16(14)30)8-39-19(33)15-10(27)3-5-12(29)17(15)31/h3-6,14H,2,7-9H2,1H3,(H,36,37,38);3-6,14,31-32H,2,7-9H2,1H3,(H,36,37,38);2-5,13H,6-8H2,1H3,(H,35,36,37);2-5,13,30-31H,6-8H2,1H3,(H,35,36,37)/p-4.

What are the key properties of 2-[2,2-bis[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-diiodobenzoyl)oxy-2-[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-triiodobenzoyl)oxy-2-[(2,3,6-triiodobenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate?

2-[2,2-bis[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-diiodobenzoyl)oxy-2-[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-triiodobenzoyl)oxy-2-[(2,3,6-triiodobenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate has a molecular weight of 4679.79 g/mol, XLogP of 22.60, 42 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2-bis[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;2-[2,2-bis[(2,3,6-triiodobenzoyl)oxymethyl]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,6-diiodobenzoyl)oxy-2-[(2-hydroxy-3,6-diiodobenzoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-triiodobenzoyl)oxy-2-[(2,3,6-triiodobenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 167603694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).