2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate

C114H74F4I30O40S4-4 — CID 159478137

IUPAC2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate
SMILESO=C(OC12CC3(OC(=O)c4cc(I)cc(I)c4I)CC(OC(=O)c4c(I)ccc(I)c4I)(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C2)C3)c1cc(I)cc(I)c1I.O=C(OC12CC3CC(OC(=O)c4c(I)ccc(I)c4I)(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2)c1cc(I)cc(I)c1I.O=C(OC1CC(OC(=O)c2cc(I)cc(I)c2I)C(C(=O)OCCS(=O)(=O)[O-])C(OC(=O)c2cc(I)cc(I)c2I)C1)c1cc(I)cc(I)c1I.O=C(OC1CC(OC(=O)c2cc(I)cc(I)c2I)CC(C(=O)OCCS(=O)(=O)[O-])C1)c1cc(I)cc(I)c1I
InChIInChI=1S/C34H21F2I9O11S.C30H19I9O11S.C27H20F2I6O9S.C23H18I6O9S/c35-34(36,57(50,51)52)13-53-29(49)30-7-31(54-26(46)16-3-14(37)5-20(41)23(16)43)10-32(8-30,55-27(47)17-4-15(38)6-21(42)24(17)44)12-33(9-30,11-31)56-28(48)22-18(39)1-2-19(40)25(22)45;31-11-3-15(24(37)18(34)6-11)27(40)48-14-9-21(49-28(41)16-4-12(32)7-19(35)25(16)38)23(30(43)47-1-2-51(44,45)46)22(10-14)50-29(42)17-5-13(33)8-20(36)26(17)39;28-27(29,45(39,40)41)11-42-23(38)24-5-12-6-25(8-24,43-21(36)14-3-13(30)4-17(33)19(14)34)10-26(7-12,9-24)44-22(37)18-15(31)1-2-16(32)20(18)35;24-11-5-15(19(28)17(26)7-11)22(31)37-13-3-10(21(30)36-1-2-39(33,34)35)4-14(9-13)38-23(32)16-6-12(25)8-18(27)20(16)29/h1-6H,7-13H2,(H,50,51,52);3-8,14,21-23H,1-2,9-10H2,(H,44,45,46);1-4,12H,5-11H2,(H,39,40,41);5-8,10,13-14H,1-4,9H2,(H,33,34,35)/p-4
InChIKeyLWQMRASQDMFBEE-UHFFFAOYSA-J
MW6095.19 g/mol
LogP32.29
Rot. Bonds36

About 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate

2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate (PubChem CID 159478137) has the molecular formula C114H74F4I30O40S4-4 and a molecular weight of 6095.19 g/mol. Its IUPAC name is 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate
PubChem CID159478137
Molecular FormulaC114H74F4I30O40S4-4
Molecular Weight6095.19 g/mol
Exact Mass6093.39
IUPAC Name2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate
SMILESO=C(OC12CC3(OC(=O)c4cc(I)cc(I)c4I)CC(OC(=O)c4c(I)ccc(I)c4I)(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C2)C3)c1cc(I)cc(I)c1I.O=C(OC12CC3CC(OC(=O)c4c(I)ccc(I)c4I)(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2)c1cc(I)cc(I)c1I.O=C(OC1CC(OC(=O)c2cc(I)cc(I)c2I)C(C(=O)OCCS(=O)(=O)[O-])C(OC(=O)c2cc(I)cc(I)c2I)C1)c1cc(I)cc(I)c1I.O=C(OC1CC(OC(=O)c2cc(I)cc(I)c2I)CC(C(=O)OCCS(=O)(=O)[O-])C1)c1cc(I)cc(I)c1I
InChIInChI=1S/C34H21F2I9O11S.C30H19I9O11S.C27H20F2I6O9S.C23H18I6O9S/c35-34(36,57(50,51)52)13-53-29(49)30-7-31(54-26(46)16-3-14(37)5-20(41)23(16)43)10-32(8-30,55-27(47)17-4-15(38)6-21(42)24(17)44)12-33(9-30,11-31)56-28(48)22-18(39)1-2-19(40)25(22)45;31-11-3-15(24(37)18(34)6-11)27(40)48-14-9-21(49-28(41)16-4-12(32)7-19(35)25(16)38)23(30(43)47-1-2-51(44,45)46)22(10-14)50-29(42)17-5-13(33)8-20(36)26(17)39;28-27(29,45(39,40)41)11-42-23(38)24-5-12-6-25(8-24,43-21(36)14-3-13(30)4-17(33)19(14)34)10-26(7-12,9-24)44-22(37)18-15(31)1-2-16(32)20(18)35;24-11-5-15(19(28)17(26)7-11)22(31)37-13-3-10(21(30)36-1-2-39(33,34)35)4-14(9-13)38-23(32)16-6-12(25)8-18(27)20(16)29/h1-6H,7-13H2,(H,50,51,52);3-8,14,21-23H,1-2,9-10H2,(H,44,45,46);1-4,12H,5-11H2,(H,39,40,41);5-8,10,13-14H,1-4,9H2,(H,33,34,35)/p-4
InChIKeyLWQMRASQDMFBEE-UHFFFAOYSA-J
XLogP32.29
TPSA597.00 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds36
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006095.19
LogP ≤ 532.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

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]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate with MolForge

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Related Compounds

3,3,3-Trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 132267751
2-[3,5-Bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 132267752
1,1-Difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonic acid
CID 132267763
1,1-Difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid
CID 132267901
2-[3,5-Bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 132267902
1,1-Difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate
CID 140828182
2-[3,5-Bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
CID 140828201
CID 157118008
CID 157118008
2-[3,5-Bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-triiodobenzoyl)oxy-2-[(2,3,6-triiodobenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate
CID 157172499
CID 157355857
CID 157355857
CID 157790011
CID 157790011
2-[3,5-Bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate
CID 157862845

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate?
The IUPAC name of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate (CID 159478137) is 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate?
The canonical SMILES for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate is O=C(OC12CC3(OC(=O)c4cc(I)cc(I)c4I)CC(OC(=O)c4c(I)ccc(I)c4I)(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C2)C3)c1cc(I)cc(I)c1I.O=C(OC12CC3CC(OC(=O)c4c(I)ccc(I)c4I)(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2)c1cc(I)cc(I)c1I.O=C(OC1CC(OC(=O)c2cc(I)cc(I)c2I)C(C(=O)OCCS(=O)(=O)[O-])C(OC(=O)c2cc(I)cc(I)c2I)C1)c1cc(I)cc(I)c1I.O=C(OC1CC(OC(=O)c2cc(I)cc(I)c2I)CC(C(=O)OCCS(=O)(=O)[O-])C1)c1cc(I)cc(I)c1I.
What is the InChIKey of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate?
The InChIKey is LWQMRASQDMFBEE-UHFFFAOYSA-J. The full InChI is InChI=1S/C34H21F2I9O11S.C30H19I9O11S.C27H20F2I6O9S.C23H18I6O9S/c35-34(36,57(50,51)52)13-53-29(49)30-7-31(54-26(46)16-3-14(37)5-20(41)23(16)43)10-32(8-30,55-27(47)17-4-15(38)6-21(42)24(17)44)12-33(9-30,11-31)56-28(48)22-18(39)1-2-19(40)25(22)45;31-11-3-15(24(37)18(34)6-11)27(40)48-14-9-21(49-28(41)16-4-12(32)7-19(35)25(16)38)23(30(43)47-1-2-51(44,45)46)22(10-14)50-29(42)17-5-13(33)8-20(36)26(17)39;28-27(29,45(39,40)41)11-42-23(38)24-5-12-6-25(8-24,43-21(36)14-3-13(30)4-17(33)19(14)34)10-26(7-12,9-24)44-22(37)18-15(31)1-2-16(32)20(18)35;24-11-5-15(19(28)17(26)7-11)22(31)37-13-3-10(21(30)36-1-2-39(33,34)35)4-14(9-13)38-23(32)16-6-12(25)8-18(27)20(16)29/h1-6H,7-13H2,(H,50,51,52);3-8,14,21-23H,1-2,9-10H2,(H,44,45,46);1-4,12H,5-11H2,(H,39,40,41);5-8,10,13-14H,1-4,9H2,(H,33,34,35)/p-4.
What are the key properties of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate?
2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate has a molecular weight of 6095.19 g/mol, XLogP of 32.29, 36 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate is sourced from PubChem (CID 159478137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).