C79H66F3I12O41S7-7 — CID 158351698
2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-hydroxy-4-iodobenzoyl)oxyethanesulfonate;2-(2-hydroxy-5-iodobenzoyl)oxyethanesulfonate;2-(2-iodobenzoyl)oxyethanesulfonate;2-(3-iodobenzoyl)oxyethanesulfonate;2-(4-iodobenzoyl)oxyethanesulfonate;2-(4-iodo-3-methylbenzoyl)oxyethanesulfonate (PubChem CID 158351698) has the molecular formula C79H66F3I12O41S7-7 and a molecular weight of 3475.67 g/mol. Its IUPAC name is 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-hydroxy-4-iodobenzoyl)oxyethanesulfonate;2-(2-hydroxy-5-iodobenzoyl)oxyethanesulfonate;2-(2-iodobenzoyl)oxyethanesulfonate;2-(3-iodobenzoyl)oxyethanesulfonate;2-(4-iodobenzoyl)oxyethanesulfonate;2-(4-iodo-3-methylbenzoyl)oxyethanesulfonate.
| Compound Name | 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-hydroxy-4-iodobenzoyl)oxyethanesulfonate;2-(2-hydroxy-5-iodobenzoyl)oxyethanesulfonate;2-(2-iodobenzoyl)oxyethanesulfonate;2-(3-iodobenzoyl)oxyethanesulfonate;2-(4-iodobenzoyl)oxyethanesulfonate;2-(4-iodo-3-methylbenzoyl)oxyethanesulfonate |
|---|---|
| PubChem CID | 158351698 |
| Molecular Formula | C79H66F3I12O41S7-7 |
| Molecular Weight | 3475.67 g/mol |
| Exact Mass | 3473.97 |
| IUPAC Name | 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-hydroxy-4-iodobenzoyl)oxyethanesulfonate;2-(2-hydroxy-5-iodobenzoyl)oxyethanesulfonate;2-(2-iodobenzoyl)oxyethanesulfonate;2-(3-iodobenzoyl)oxyethanesulfonate;2-(4-iodobenzoyl)oxyethanesulfonate;2-(4-iodo-3-methylbenzoyl)oxyethanesulfonate |
| SMILES | Cc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1I.O=C(OC1CC(OC(=O)c2cc(I)cc(I)c2I)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C1)c1cc(I)cc(I)c1I.O=C(OCCS(=O)(=O)[O-])c1cc(I)ccc1O.O=C(OCCS(=O)(=O)[O-])c1ccc(I)cc1.O=C(OCCS(=O)(=O)[O-])c1ccc(I)cc1O.O=C(OCCS(=O)(=O)[O-])c1cccc(I)c1.O=C(OCCS(=O)(=O)[O-])c1ccccc1I |
| InChI | InChI=1S/C24H17F3I6O9S.C10H11IO5S.2C9H9IO6S.3C9H9IO5S/c25-24(26,27)18(8-43(37,38)39)42-21(34)9-1-12(40-22(35)14-3-10(28)5-16(30)19(14)32)7-13(2-9)41-23(36)15-4-11(29)6-17(31)20(15)33;1-7-6-8(2-3-9(7)11)10(12)16-4-5-17(13,14)15;10-6-1-2-8(11)7(5-6)9(12)16-3-4-17(13,14)15;10-6-1-2-7(8(11)5-6)9(12)16-3-4-17(13,14)15;10-8-3-1-7(2-4-8)9(11)15-5-6-16(12,13)14;10-8-3-1-2-7(6-8)9(11)15-4-5-16(12,13)14;10-8-4-2-1-3-7(8)9(11)15-5-6-16(12,13)14/h3-6,9,12-13,18H,1-2,7-8H2,(H,37,38,39);2-3,6H,4-5H2,1H3,(H,13,14,15);2*1-2,5,11H,3-4H2,(H,13,14,15);1-4H,5-6H2,(H,12,13,14);1-3,6H,4-5H2,(H,12,13,14);1-4H,5-6H2,(H,12,13,14)/p-7 |
| InChIKey | GSJYOEYCTZIKCX-UHFFFAOYSA-G |
| XLogP | 12.56 |
| TPSA | 677.56 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 142 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3475.67 |
| LogP ≤ 5 | 12.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 41 |
| 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'} |
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