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

C79H66F3I12O41S7-7 — CID 158351698

IUPAC2-[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
SMILESCc1cc(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
InChIInChI=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
InChIKeyGSJYOEYCTZIKCX-UHFFFAOYSA-G
MW3475.67 g/mol
LogP12.56
Rot. Bonds32

About 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

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.

Molecular Properties

Compound Name2-[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 CID158351698
Molecular FormulaC79H66F3I12O41S7-7
Molecular Weight3475.67 g/mol
Exact Mass3473.97
IUPAC Name2-[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
SMILESCc1cc(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
InChIInChI=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
InChIKeyGSJYOEYCTZIKCX-UHFFFAOYSA-G
XLogP12.56
TPSA677.56 Ų
H-Bond Donors2
H-Bond Acceptors41
Rotatable Bonds32
Heavy Atoms142
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003475.67
LogP ≤ 512.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1041

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'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 158351698) 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.
What is the InChIKey of 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?
The InChIKey is GSJYOEYCTZIKCX-UHFFFAOYSA-G. The full InChI is 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.
What are the key properties of 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?
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 has a molecular weight of 3475.67 g/mol, XLogP of 12.56, 32 rotatable bonds, 2 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158351698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).