1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate

C145H103F23I24O56S8-8 — CID 167669064

IUPAC1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate
SMILESCC(OC(=O)C12CC3CC(CC(OC(=O)c4cc(I)cc(I)c4I)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(CCOC(=O)c1cc(I)cc(I)c1I)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1.O=C(OC1C=CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC1)c1cc(I)cc(I)c1I.O=C(OC1CC2CC1CC2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC1CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC1)c1cc(I)cc(I)c1I.O=C(Oc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c2ccccc12)c1cc(I)cc(I)c1I.O=C(Oc1cccc2c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cccc12)c1cc(I)cc(I)c1I
InChIInChI=1S/2C21H12F3I3O7S.C21H21F2I3O7S.C18H16F3I3O7S.C17H16F3I3O7S.C17H14F3I3O7S.C17H10F3I3O7S.C13H10F3I3O7S/c22-21(23,24)17(9-35(30,31)32)34-19(28)13-5-1-4-12-11(13)3-2-6-16(12)33-20(29)14-7-10(25)8-15(26)18(14)27;22-21(23,24)17(9-35(30,31)32)34-19(28)13-5-6-16(12-4-2-1-3-11(12)13)33-20(29)14-7-10(25)8-15(26)18(14)27;1-10(21(22,23)34(29,30)31)32-18(28)19-5-11-2-12(6-19)8-20(7-11,9-19)33-17(27)14-3-13(24)4-15(25)16(14)26;19-18(20,21)14(6-32(27,28)29)31-16(25)10-2-8-1-7(10)3-13(8)30-17(26)11-4-9(22)5-12(23)15(11)24;3*18-17(19,20)13(7-31(26,27)28)30-15(24)8-1-3-10(4-2-8)29-16(25)11-5-9(21)6-12(22)14(11)23;14-13(15,16)9(5-27(22,23)24)26-10(20)1-2-25-12(21)7-3-6(17)4-8(18)11(7)19/h2*1-8,17H,9H2,(H,30,31,32);3-4,10-12H,2,5-9H2,1H3,(H,29,30,31);4-5,7-8,10,13-14H,1-3,6H2,(H,27,28,29);5-6,8,10,13H,1-4,7H2,(H,26,27,28);1,3,5-6,8,10,13H,2,4,7H2,(H,26,27,28);1-6,13H,7H2,(H,26,27,28);3-4,9H,1-2,5H2,(H,22,23,24)/p-8
InChIKeyTVHVAGICULMXLF-UHFFFAOYSA-F
MW6480.55 g/mol
LogP35.83
Rot. Bonds49

About 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate

1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate (PubChem CID 167669064) has the molecular formula C145H103F23I24O56S8-8 and a molecular weight of 6480.55 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate
PubChem CID167669064
Molecular FormulaC145H103F23I24O56S8-8
Molecular Weight6480.55 g/mol
Exact Mass6477.97
IUPAC Name1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate
SMILESCC(OC(=O)C12CC3CC(CC(OC(=O)c4cc(I)cc(I)c4I)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(CCOC(=O)c1cc(I)cc(I)c1I)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1.O=C(OC1C=CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC1)c1cc(I)cc(I)c1I.O=C(OC1CC2CC1CC2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC1CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC1)c1cc(I)cc(I)c1I.O=C(Oc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c2ccccc12)c1cc(I)cc(I)c1I.O=C(Oc1cccc2c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cccc12)c1cc(I)cc(I)c1I
InChIInChI=1S/2C21H12F3I3O7S.C21H21F2I3O7S.C18H16F3I3O7S.C17H16F3I3O7S.C17H14F3I3O7S.C17H10F3I3O7S.C13H10F3I3O7S/c22-21(23,24)17(9-35(30,31)32)34-19(28)13-5-1-4-12-11(13)3-2-6-16(12)33-20(29)14-7-10(25)8-15(26)18(14)27;22-21(23,24)17(9-35(30,31)32)34-19(28)13-5-6-16(12-4-2-1-3-11(12)13)33-20(29)14-7-10(25)8-15(26)18(14)27;1-10(21(22,23)34(29,30)31)32-18(28)19-5-11-2-12(6-19)8-20(7-11,9-19)33-17(27)14-3-13(24)4-15(25)16(14)26;19-18(20,21)14(6-32(27,28)29)31-16(25)10-2-8-1-7(10)3-13(8)30-17(26)11-4-9(22)5-12(23)15(11)24;3*18-17(19,20)13(7-31(26,27)28)30-15(24)8-1-3-10(4-2-8)29-16(25)11-5-9(21)6-12(22)14(11)23;14-13(15,16)9(5-27(22,23)24)26-10(20)1-2-25-12(21)7-3-6(17)4-8(18)11(7)19/h2*1-8,17H,9H2,(H,30,31,32);3-4,10-12H,2,5-9H2,1H3,(H,29,30,31);4-5,7-8,10,13-14H,1-3,6H2,(H,27,28,29);5-6,8,10,13H,1-4,7H2,(H,26,27,28);1,3,5-6,8,10,13H,2,4,7H2,(H,26,27,28);1-6,13H,7H2,(H,26,27,28);3-4,9H,1-2,5H2,(H,22,23,24)/p-8
InChIKeyTVHVAGICULMXLF-UHFFFAOYSA-F
XLogP35.83
TPSA878.40 Ų
H-Bond Donors
H-Bond Acceptors56
Rotatable Bonds49
Heavy Atoms256
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006480.55
LogP ≤ 535.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1056

Analyze 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate with MolForge

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Related Compounds

CID 157279891
CID 157279891
CID 158591786
CID 158591786
bis(3,5-diiodo-2-methylsulfonyloxybenzoate);3-iodo-4-nitrobenzoate;4-iodo-3-nitrobenzoate;2,3,5,6-tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxybenzoate;2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxyhexanoyloxy]benzoate;2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzoate
CID 159886795
3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carboxylate;4-(2,3,5-triiodobenzoyl)oxybenzoate;5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-triiodobenzoyl)oxybutanoate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate;5-(2,3,5-triiodobenzoyl)oxypentanoate
CID 159583463
CID 160996901
CID 160996901
3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoic acid;3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carboxylate;4-(2,3,5-triiodobenzoyl)oxybenzoate;5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate;4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboxylate;7-(2,3,5-triiodobenzoyl)oxyheptanoic acid;6-(2,3,5-triiodobenzoyl)oxyhexanoate
CID 157130430
1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-iodobenzoate;3,3,3-trifluoro-2-[3-(3-iodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate
CID 159070839
1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxyethanesulfonate;2-[4-(4-iodobenzoyl)oxybutanoyloxy]ethanesulfonate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate
CID 165027039
CID 158677513
CID 158677513
1,1,3,3,3-pentafluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate
CID 166044306
heptakis(barium(2+));bis(1,1-difluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate);bis(2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate);bis(3,3,3-trifluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate);bis(3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate);bis(3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate)
CID 159190346
CID 162162915
CID 162162915

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate?
The IUPAC name of 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate (CID 167669064) is 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate is CC(OC(=O)C12CC3CC(CC(OC(=O)c4cc(I)cc(I)c4I)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(CCOC(=O)c1cc(I)cc(I)c1I)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1.O=C(OC1C=CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC1)c1cc(I)cc(I)c1I.O=C(OC1CC2CC1CC2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC1CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC1)c1cc(I)cc(I)c1I.O=C(Oc1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c2ccccc12)c1cc(I)cc(I)c1I.O=C(Oc1cccc2c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cccc12)c1cc(I)cc(I)c1I.
What is the InChIKey of 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate?
The InChIKey is TVHVAGICULMXLF-UHFFFAOYSA-F. The full InChI is InChI=1S/2C21H12F3I3O7S.C21H21F2I3O7S.C18H16F3I3O7S.C17H16F3I3O7S.C17H14F3I3O7S.C17H10F3I3O7S.C13H10F3I3O7S/c22-21(23,24)17(9-35(30,31)32)34-19(28)13-5-1-4-12-11(13)3-2-6-16(12)33-20(29)14-7-10(25)8-15(26)18(14)27;22-21(23,24)17(9-35(30,31)32)34-19(28)13-5-6-16(12-4-2-1-3-11(12)13)33-20(29)14-7-10(25)8-15(26)18(14)27;1-10(21(22,23)34(29,30)31)32-18(28)19-5-11-2-12(6-19)8-20(7-11,9-19)33-17(27)14-3-13(24)4-15(25)16(14)26;19-18(20,21)14(6-32(27,28)29)31-16(25)10-2-8-1-7(10)3-13(8)30-17(26)11-4-9(22)5-12(23)15(11)24;3*18-17(19,20)13(7-31(26,27)28)30-15(24)8-1-3-10(4-2-8)29-16(25)11-5-9(21)6-12(22)14(11)23;14-13(15,16)9(5-27(22,23)24)26-10(20)1-2-25-12(21)7-3-6(17)4-8(18)11(7)19/h2*1-8,17H,9H2,(H,30,31,32);3-4,10-12H,2,5-9H2,1H3,(H,29,30,31);4-5,7-8,10,13-14H,1-3,6H2,(H,27,28,29);5-6,8,10,13H,1-4,7H2,(H,26,27,28);1,3,5-6,8,10,13H,2,4,7H2,(H,26,27,28);1-6,13H,7H2,(H,26,27,28);3-4,9H,1-2,5H2,(H,22,23,24)/p-8.
What are the key properties of 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate?
1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate has a molecular weight of 6480.55 g/mol, XLogP of 35.83, 49 rotatable bonds, 0 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate is sourced from PubChem (CID 167669064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).