2-(4-chloro-2-iodophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;2-(2-iodophenoxy)-2-oxoethanesulfonate;2-(3-iodophenoxy)-2-oxoethanesulfonate;2-(4-iodophenoxy)-2-oxoethanesulfonate

C120H90ClF9I19O55S9-9 — CID 158220085

About 2-(4-chloro-2-iodophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;2-(2-iodophenoxy)-2-oxoethanesulfonate;2-(3-iodophenoxy)-2-oxoethanesulfonate;2-(4-iodophenoxy)-2-oxoethanesulfonate

2-(4-chloro-2-iodophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;2-(2-iodophenoxy)-2-oxoethanesulfonate;2-(3-iodophenoxy)-2-oxoethanesulfonate;2-(4-iodophenoxy)-2-oxoethanesulfonate (PubChem CID 158220085) has the molecular formula C120H90ClF9I19O55S9-9 and a molecular weight of 5318.20 g/mol. Its IUPAC name is 2-(4-chloro-2-iodophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;2-(2-iodophenoxy)-2-oxoethanesulfonate;2-(3-iodophenoxy)-2-oxoethanesulfonate;2-(4-iodophenoxy)-2-oxoethanesulfonate.

Molecular Properties

• Compound Name: 2-(4-chloro-2-iodophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;2-(2-iodophenoxy)-2-oxoethanesulfonate;2-(3-iodophenoxy)-2-oxoethanesulfonate;2-(4-iodophenoxy)-2-oxoethanesulfonate
• PubChem CID: 158220085
• Molecular Formula: C120H90ClF9I19O55S9-9
• Molecular Weight: 5318.20 g/mol
• Exact Mass: 5315.32
• IUPAC Name: 2-(4-chloro-2-iodophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;2-(2-iodophenoxy)-2-oxoethanesulfonate;2-(3-iodophenoxy)-2-oxoethanesulfonate;2-(4-iodophenoxy)-2-oxoethanesulfonate
• SMILES: O=C(CS(=O)(=O)[O-])Oc1ccc(Cl)cc1I.O=C(CS(=O)(=O)[O-])Oc1ccc(I)cc1.O=C(CS(=O)(=O)[O-])Oc1cccc(I)c1.O=C(CS(=O)(=O)[O-])Oc1ccccc1I.O=C(OC12CC3CC(C1)CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2)c1cc(I)cc(I)c1I.O=C(OC12CC3CC(C1)CC(OC(=O)C(F)S(=O)(=O)[O-])(C3)C2)c1cc(I)cc(I)c1I.O=C(OC1C2CC3CC1CC(C2)C3OC(=O)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC1CC2CC1CC2OC(=O)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(Oc1ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc1)c1cc(I)cc(I)c1I
• InChI: InChI=1S/2C19H17F2I3O7S.C19H18FI3O7S.C16H13F2I3O7S.C15H7F2I3O7S.C8H6ClIO5S.3C8H7IO5S/c20-19(21,32(27,28)29)16(26)31-18-6-9-1-10(7-18)5-17(4-9,8-18)30-15(25)12-2-11(22)3-13(23)14(12)24;20-19(21,32(27,28)29)18(26)31-16-9-1-7-2-10(16)4-8(3-9)15(7)30-17(25)12-5-11(22)6-13(23)14(12)24;20-15(31(26,27)28)17(25)30-19-6-9-1-10(7-19)5-18(4-9,8-19)29-16(24)12-2-11(21)3-13(22)14(12)23;17-16(18,29(24,25)26)15(23)28-12-3-6-1-7(12)2-11(6)27-14(22)9-4-8(19)5-10(20)13(9)21;16-15(17,28(23,24)25)14(22)27-9-3-1-8(2-4-9)26-13(21)10-5-7(18)6-11(19)12(10)20;9-5-1-2-7(6(10)3-5)15-8(11)4-16(12,13)14;9-6-1-3-7(4-2-6)14-8(10)5-15(11,12)13;9-6-2-1-3-7(4-6)14-8(10)5-15(11,12)13;9-6-3-1-2-4-7(6)14-8(10)5-15(11,12)13/h2-3,9-10H,1,4-8H2,(H,27,28,29);5-10,15-16H,1-4H2,(H,27,28,29);2-3,9-10,15H,1,4-8H2,(H,26,27,28);4-7,11-12H,1-3H2,(H,24,25,26);1-6H,(H,23,24,25);1-3H,4H2,(H,12,13,14);3*1-4H,5H2,(H,11,12,13)/p-9
• InChIKey: GDDGFWMYNPKUBM-UHFFFAOYSA-E
• XLogP: 23.59
• TPSA: 883.00 Ų
• H-Bond Acceptors: 55
• Rotatable Bonds: 37
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5318.20
LogP ≤ 5	23.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	55

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-iodophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;2-(2-iodophenoxy)-2-oxoethanesulfonate;2-(3-iodophenoxy)-2-oxoethanesulfonate;2-(4-iodophenoxy)-2-oxoethanesulfonate?

The IUPAC name of 2-(4-chloro-2-iodophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;2-(2-iodophenoxy)-2-oxoethanesulfonate;2-(3-iodophenoxy)-2-oxoethanesulfonate;2-(4-iodophenoxy)-2-oxoethanesulfonate (CID 158220085) is 2-(4-chloro-2-iodophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;2-(2-iodophenoxy)-2-oxoethanesulfonate;2-(3-iodophenoxy)-2-oxoethanesulfonate;2-(4-iodophenoxy)-2-oxoethanesulfonate.

What is the SMILES notation for 2-(4-chloro-2-iodophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;2-(2-iodophenoxy)-2-oxoethanesulfonate;2-(3-iodophenoxy)-2-oxoethanesulfonate;2-(4-iodophenoxy)-2-oxoethanesulfonate?

The canonical SMILES for 2-(4-chloro-2-iodophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;2-(2-iodophenoxy)-2-oxoethanesulfonate;2-(3-iodophenoxy)-2-oxoethanesulfonate;2-(4-iodophenoxy)-2-oxoethanesulfonate is O=C(CS(=O)(=O)[O-])Oc1ccc(Cl)cc1I.O=C(CS(=O)(=O)[O-])Oc1ccc(I)cc1.O=C(CS(=O)(=O)[O-])Oc1cccc(I)c1.O=C(CS(=O)(=O)[O-])Oc1ccccc1I.O=C(OC12CC3CC(C1)CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2)c1cc(I)cc(I)c1I.O=C(OC12CC3CC(C1)CC(OC(=O)C(F)S(=O)(=O)[O-])(C3)C2)c1cc(I)cc(I)c1I.O=C(OC1C2CC3CC1CC(C2)C3OC(=O)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC1CC2CC1CC2OC(=O)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(Oc1ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc1)c1cc(I)cc(I)c1I.

What is the InChIKey of 2-(4-chloro-2-iodophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;2-(2-iodophenoxy)-2-oxoethanesulfonate;2-(3-iodophenoxy)-2-oxoethanesulfonate;2-(4-iodophenoxy)-2-oxoethanesulfonate?

The InChIKey is GDDGFWMYNPKUBM-UHFFFAOYSA-E. The full InChI is InChI=1S/2C19H17F2I3O7S.C19H18FI3O7S.C16H13F2I3O7S.C15H7F2I3O7S.C8H6ClIO5S.3C8H7IO5S/c20-19(21,32(27,28)29)16(26)31-18-6-9-1-10(7-18)5-17(4-9,8-18)30-15(25)12-2-11(22)3-13(23)14(12)24;20-19(21,32(27,28)29)18(26)31-16-9-1-7-2-10(16)4-8(3-9)15(7)30-17(25)12-5-11(22)6-13(23)14(12)24;20-15(31(26,27)28)17(25)30-19-6-9-1-10(7-19)5-18(4-9,8-19)29-16(24)12-2-11(21)3-13(22)14(12)23;17-16(18,29(24,25)26)15(23)28-12-3-6-1-7(12)2-11(6)27-14(22)9-4-8(19)5-10(20)13(9)21;16-15(17,28(23,24)25)14(22)27-9-3-1-8(2-4-9)26-13(21)10-5-7(18)6-11(19)12(10)20;9-5-1-2-7(6(10)3-5)15-8(11)4-16(12,13)14;9-6-1-3-7(4-2-6)14-8(10)5-15(11,12)13;9-6-2-1-3-7(4-6)14-8(10)5-15(11,12)13;9-6-3-1-2-4-7(6)14-8(10)5-15(11,12)13/h2-3,9-10H,1,4-8H2,(H,27,28,29);5-10,15-16H,1-4H2,(H,27,28,29);2-3,9-10,15H,1,4-8H2,(H,26,27,28);4-7,11-12H,1-3H2,(H,24,25,26);1-6H,(H,23,24,25);1-3H,4H2,(H,12,13,14);3*1-4H,5H2,(H,11,12,13)/p-9.

What are the key properties of 2-(4-chloro-2-iodophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;2-(2-iodophenoxy)-2-oxoethanesulfonate;2-(3-iodophenoxy)-2-oxoethanesulfonate;2-(4-iodophenoxy)-2-oxoethanesulfonate?

2-(4-chloro-2-iodophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;2-(2-iodophenoxy)-2-oxoethanesulfonate;2-(3-iodophenoxy)-2-oxoethanesulfonate;2-(4-iodophenoxy)-2-oxoethanesulfonate has a molecular weight of 5318.20 g/mol, XLogP of 23.59, 37 rotatable bonds, 0 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-2-iodophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;2-(2-iodophenoxy)-2-oxoethanesulfonate;2-(3-iodophenoxy)-2-oxoethanesulfonate;2-(4-iodophenoxy)-2-oxoethanesulfonate is sourced from PubChem (CID 158220085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).