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

C94H60F7I24O31S3-3 — CID 159877336

IUPAC2-[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
SMILESCC(OC(=O)C12CC3(OC(=O)c4cc(I)cc(I)c4I)CC(OC(=O)c4cc(I)cc(I)c4I)(CC(OC(=O)c4c(I)ccc(I)c4I)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(OC(=O)c4cc(I)cc(I)c4I)(CC(OC(=O)c4c(I)ccc(I)c4I)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OC1CC(OC(=O)c2cc(I)cc(I)c2I)C(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C(OC(=O)c2cc(I)cc(I)c2I)C1)c1cc(I)cc(I)c1I
InChIInChI=1S/C35H23F2I9O11S.C31H18F3I9O11S.C28H22F2I6O9S/c1-14(35(36,37)58(51,52)53)54-30(50)31-8-32(55-27(47)17-4-15(38)6-21(42)24(17)44)11-33(9-31,56-28(48)18-5-16(39)7-22(43)25(18)45)13-34(10-31,12-32)57-29(49)23-19(40)2-3-20(41)26(23)46;32-31(33,34)22(9-55(48,49)50)54-30(47)23-20(52-28(45)15-2-11(36)5-18(39)25(15)42)7-13(51-27(44)14-1-10(35)4-17(38)24(14)41)8-21(23)53-29(46)16-3-12(37)6-19(40)26(16)43;1-12(28(29,30)46(40,41)42)43-24(39)25-6-13-7-26(9-25,44-22(37)15-4-14(31)5-18(34)20(15)35)11-27(8-13,10-25)45-23(38)19-16(32)2-3-17(33)21(19)36/h2-7,14H,8-13H2,1H3,(H,51,52,53);1-6,13,20-23H,7-9H2,(H,48,49,50);2-5,12-13H,6-11H2,1H3,(H,40,41,42)/p-3
InChIKeyNTBPQUUOULOXKW-UHFFFAOYSA-K
MW4960.37 g/mol
LogP28.05
Rot. Bonds28

About 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

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 (PubChem CID 159877336) has the molecular formula C94H60F7I24O31S3-3 and a molecular weight of 4960.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159877336
Molecular FormulaC94H60F7I24O31S3-3
Molecular Weight4960.37 g/mol
Exact Mass4958.93
IUPAC Name2-[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
SMILESCC(OC(=O)C12CC3(OC(=O)c4cc(I)cc(I)c4I)CC(OC(=O)c4cc(I)cc(I)c4I)(CC(OC(=O)c4c(I)ccc(I)c4I)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(OC(=O)c4cc(I)cc(I)c4I)(CC(OC(=O)c4c(I)ccc(I)c4I)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OC1CC(OC(=O)c2cc(I)cc(I)c2I)C(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C(OC(=O)c2cc(I)cc(I)c2I)C1)c1cc(I)cc(I)c1I
InChIInChI=1S/C35H23F2I9O11S.C31H18F3I9O11S.C28H22F2I6O9S/c1-14(35(36,37)58(51,52)53)54-30(50)31-8-32(55-27(47)17-4-15(38)6-21(42)24(17)44)11-33(9-31,56-28(48)18-5-16(39)7-22(43)25(18)45)13-34(10-31,12-32)57-29(49)23-19(40)2-3-20(41)26(23)46;32-31(33,34)22(9-55(48,49)50)54-30(47)23-20(52-28(45)15-2-11(36)5-18(39)25(15)42)7-13(51-27(44)14-1-10(35)4-17(38)24(14)41)8-21(23)53-29(46)16-3-12(37)6-19(40)26(16)43;1-12(28(29,30)46(40,41)42)43-24(39)25-6-13-7-26(9-25,44-22(37)15-4-14(31)5-18(34)20(15)35)11-27(8-13,10-25)45-23(38)19-16(32)2-3-17(33)21(19)36/h2-7,14H,8-13H2,1H3,(H,51,52,53);1-6,13,20-23H,7-9H2,(H,48,49,50);2-5,12-13H,6-11H2,1H3,(H,40,41,42)/p-3
InChIKeyNTBPQUUOULOXKW-UHFFFAOYSA-K
XLogP28.05
TPSA460.90 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds28
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004960.37
LogP ≤ 528.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

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]-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 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
[4-Oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate
CID 157381080
CID 157790011
CID 157790011

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 159877336) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(OC(=O)C12CC3(OC(=O)c4cc(I)cc(I)c4I)CC(OC(=O)c4cc(I)cc(I)c4I)(CC(OC(=O)c4c(I)ccc(I)c4I)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(OC(=O)c4cc(I)cc(I)c4I)(CC(OC(=O)c4c(I)ccc(I)c4I)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OC1CC(OC(=O)c2cc(I)cc(I)c2I)C(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C(OC(=O)c2cc(I)cc(I)c2I)C1)c1cc(I)cc(I)c1I.
What is the InChIKey of 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?
The InChIKey is NTBPQUUOULOXKW-UHFFFAOYSA-K. The full InChI is InChI=1S/C35H23F2I9O11S.C31H18F3I9O11S.C28H22F2I6O9S/c1-14(35(36,37)58(51,52)53)54-30(50)31-8-32(55-27(47)17-4-15(38)6-21(42)24(17)44)11-33(9-31,56-28(48)18-5-16(39)7-22(43)25(18)45)13-34(10-31,12-32)57-29(49)23-19(40)2-3-20(41)26(23)46;32-31(33,34)22(9-55(48,49)50)54-30(47)23-20(52-28(45)15-2-11(36)5-18(39)25(15)42)7-13(51-27(44)14-1-10(35)4-17(38)24(14)41)8-21(23)53-29(46)16-3-12(37)6-19(40)26(16)43;1-12(28(29,30)46(40,41)42)43-24(39)25-6-13-7-26(9-25,44-22(37)15-4-14(31)5-18(34)20(15)35)11-27(8-13,10-25)45-23(38)19-16(32)2-3-17(33)21(19)36/h2-7,14H,8-13H2,1H3,(H,51,52,53);1-6,13,20-23H,7-9H2,(H,48,49,50);2-5,12-13H,6-11H2,1H3,(H,40,41,42)/p-3.
What are the key properties of 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?
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 has a molecular weight of 4960.37 g/mol, XLogP of 28.05, 28 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159877336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).