2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-triiodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate

C99H94F18I12O44S8-8 — CID 159901735

About 2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-triiodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate

2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-triiodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 159901735) has the molecular formula C99H94F18I12O44S8-8 and a molecular weight of 4109.14 g/mol. Its IUPAC name is 2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-triiodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-triiodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
• PubChem CID: 159901735
• Molecular Formula: C99H94F18I12O44S8-8
• Molecular Weight: 4109.14 g/mol
• Exact Mass: 4107.12
• IUPAC Name: 2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-triiodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
• SMILES: CC(CS(=O)(=O)[O-])(Oc1c(I)cc(I)cc1I)C(F)(F)F.CC(CS(=O)(=O)[O-])(Oc1ccc(I)cc1)C(F)(F)F.CC(CS(=O)(=O)[O-])(Oc1cccc(I)c1)C(F)(F)F.CC(CS(=O)(=O)[O-])(Oc1ccccc1I)C(F)(F)F.O=C(CC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)Oc1c(I)cc(I)cc1I.O=C(CCCC(=O)OCCS(=O)(=O)[O-])OCCc1ccc(I)cc1.O=C(CCCC(=O)OCc1ccccc1I)OCCS(=O)(=O)[O-].O=C(OCCS(=O)(=O)[O-])C1CCC(C(=O)OCc2ccc(I)cc2)CC1
• InChI: InChI=1S/C17H21IO7S.C15H19IO7S.C14H17IO7S.C13H7F6I3O7S.C10H8F3I3O4S.3C10H10F3IO4S/c18-15-7-1-12(2-8-15)11-25-17(20)14-5-3-13(4-6-14)16(19)24-9-10-26(21,22)23;16-13-6-4-12(5-7-13)8-9-22-14(17)2-1-3-15(18)23-10-11-24(19,20)21;15-12-5-2-1-4-11(12)10-22-14(17)7-3-6-13(16)21-8-9-23(18,19)20;14-12(15,16)11(13(17,18)19,4-30(25,26)27)29-9(24)3-8(23)28-10-6(21)1-5(20)2-7(10)22;1-9(10(11,12)13,4-21(17,18)19)20-8-6(15)2-5(14)3-7(8)16;1-9(10(11,12)13,6-19(15,16)17)18-8-4-2-7(14)3-5-8;1-9(10(11,12)13,6-19(15,16)17)18-8-4-2-3-7(14)5-8;1-9(10(11,12)13,6-19(15,16)17)18-8-5-3-2-4-7(8)14/h1-2,7-8,13-14H,3-6,9-11H2,(H,21,22,23);4-7H,1-3,8-11H2,(H,19,20,21);1-2,4-5H,3,6-10H2,(H,18,19,20);1-2H,3-4H2,(H,25,26,27);2-3H,4H2,1H3,(H,17,18,19);3*2-5H,6H2,1H3,(H,15,16,17)/p-8
• InChIKey: NWAVEEYCZXQBLH-UHFFFAOYSA-F
• XLogP: 20.56
• TPSA: 704.92 Ų
• H-Bond Acceptors: 44
• Rotatable Bonds: 48
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4109.14
LogP ≤ 5	20.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	44

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-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-triiodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

The IUPAC name of 2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-triiodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate (CID 159901735) is 2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-triiodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate.

What is the SMILES notation for 2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-triiodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

The canonical SMILES for 2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-triiodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate is CC(CS(=O)(=O)[O-])(Oc1c(I)cc(I)cc1I)C(F)(F)F.CC(CS(=O)(=O)[O-])(Oc1ccc(I)cc1)C(F)(F)F.CC(CS(=O)(=O)[O-])(Oc1cccc(I)c1)C(F)(F)F.CC(CS(=O)(=O)[O-])(Oc1ccccc1I)C(F)(F)F.O=C(CC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)Oc1c(I)cc(I)cc1I.O=C(CCCC(=O)OCCS(=O)(=O)[O-])OCCc1ccc(I)cc1.O=C(CCCC(=O)OCc1ccccc1I)OCCS(=O)(=O)[O-].O=C(OCCS(=O)(=O)[O-])C1CCC(C(=O)OCc2ccc(I)cc2)CC1.

What is the InChIKey of 2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-triiodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

The InChIKey is NWAVEEYCZXQBLH-UHFFFAOYSA-F. The full InChI is InChI=1S/C17H21IO7S.C15H19IO7S.C14H17IO7S.C13H7F6I3O7S.C10H8F3I3O4S.3C10H10F3IO4S/c18-15-7-1-12(2-8-15)11-25-17(20)14-5-3-13(4-6-14)16(19)24-9-10-26(21,22)23;16-13-6-4-12(5-7-13)8-9-22-14(17)2-1-3-15(18)23-10-11-24(19,20)21;15-12-5-2-1-4-11(12)10-22-14(17)7-3-6-13(16)21-8-9-23(18,19)20;14-12(15,16)11(13(17,18)19,4-30(25,26)27)29-9(24)3-8(23)28-10-6(21)1-5(20)2-7(10)22;1-9(10(11,12)13,4-21(17,18)19)20-8-6(15)2-5(14)3-7(8)16;1-9(10(11,12)13,6-19(15,16)17)18-8-4-2-7(14)3-5-8;1-9(10(11,12)13,6-19(15,16)17)18-8-4-2-3-7(14)5-8;1-9(10(11,12)13,6-19(15,16)17)18-8-5-3-2-4-7(8)14/h1-2,7-8,13-14H,3-6,9-11H2,(H,21,22,23);4-7H,1-3,8-11H2,(H,19,20,21);1-2,4-5H,3,6-10H2,(H,18,19,20);1-2H,3-4H2,(H,25,26,27);2-3H,4H2,1H3,(H,17,18,19);3*2-5H,6H2,1H3,(H,15,16,17)/p-8.

What are the key properties of 2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-triiodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-triiodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 4109.14 g/mol, XLogP of 20.56, 48 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxyethanesulfonate;2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]oxyethanesulfonate;2-[5-[(2-iodophenyl)methoxy]-5-oxopentanoyl]oxyethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-triiodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 159901735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).