1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]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

C100H73F14I18O41S5-5 — CID 159136421

About 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]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

1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]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 159136421) has the molecular formula C100H73F14I18O41S5-5 and a molecular weight of 4641.22 g/mol. Its IUPAC name is 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]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: 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]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: 159136421
• Molecular Formula: C100H73F14I18O41S5-5
• Molecular Weight: 4641.22 g/mol
• Exact Mass: 4639.48
• IUPAC Name: 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]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-].O=C(CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)OCCc1ccc(I)cc1.O=C(CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)OCc1ccccc1I.O=C(OCc1ccc(I)cc1)C1CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC1
• InChI: InChI=1S/C31H13F2I9O11S.C20H11F3I6O9S.C18H20F3IO7S.C16H18F3IO7S.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;1-19(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;19-18(20,21)15(10-30(25,26)27)29-17(24)13-5-3-12(4-6-13)16(23)28-9-11-1-7-14(22)8-2-11;17-16(18,19)13(10-28(23,24)25)27-15(22)3-1-2-14(21)26-9-8-11-4-6-12(20)7-5-11;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);2-5,13H,6H2,1H3,(H,33,34,35);1-2,7-8,12-13,15H,3-6,9-10H2,(H,25,26,27);4-7,13H,1-3,8-10H2,(H,23,24,25);1-2,4-5,12H,3,6-9H2,(H,22,23,24)/p-5
• InChIKey: KHNXLPRHCOSWHS-UHFFFAOYSA-I
• XLogP: 24.57
• TPSA: 627.90 Ų
• H-Bond Acceptors: 41
• Rotatable Bonds: 44
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4641.22
LogP ≤ 5	24.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	41

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 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]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 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]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 159136421) is 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]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 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]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 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]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-].O=C(CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)OCCc1ccc(I)cc1.O=C(CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)OCc1ccccc1I.O=C(OCc1ccc(I)cc1)C1CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC1.

What is the InChIKey of 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]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 KHNXLPRHCOSWHS-UHFFFAOYSA-I. The full InChI is InChI=1S/C31H13F2I9O11S.C20H11F3I6O9S.C18H20F3IO7S.C16H18F3IO7S.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;1-19(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;19-18(20,21)15(10-30(25,26)27)29-17(24)13-5-3-12(4-6-13)16(23)28-9-11-1-7-14(22)8-2-11;17-16(18,19)13(10-28(23,24)25)27-15(22)3-1-2-14(21)26-9-8-11-4-6-12(20)7-5-11;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);2-5,13H,6H2,1H3,(H,33,34,35);1-2,7-8,12-13,15H,3-6,9-10H2,(H,25,26,27);4-7,13H,1-3,8-10H2,(H,23,24,25);1-2,4-5,12H,3,6-9H2,(H,22,23,24)/p-5.

What are the key properties of 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]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?

1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]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 4641.22 g/mol, XLogP of 24.57, 44 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-iodophenyl)ethoxy]-5-oxopentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-iodophenyl)methoxycarbonyl]cyclohexanecarbonyl]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 159136421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).