diphenyl-[4-[2-(2,3,4,6-tetraiodophenoxy)ethoxy]phenyl]sulfanium;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,6-triiodobenzoate;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate

C77H54F10I12O11S2+2 — CID 167687080

IUPACdiphenyl-[4-[2-(2,3,4,6-tetraiodophenoxy)ethoxy]phenyl]sulfanium;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,6-triiodobenzoate;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate
SMILESCC(F)(F)C(OC(=O)CCCOC(=O)c1c(I)ccc(I)c1I)C(F)(F)F.CC(F)(F)C(OC(=O)c1c(I)ccc(I)c1O)C(F)(F)F.Ic1cc(I)c(OCCOc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(I)c1I.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)ccc(I)c1I
InChIInChI=1S/C26H19I4O2S.C25H16I3O2S.C15H12F5I3O4.C11H7F5I2O3/c27-22-17-23(28)26(25(30)24(22)29)32-16-15-31-18-11-13-21(14-12-18)33(19-7-3-1-4-8-19)20-9-5-2-6-10-20;26-21-15-16-22(27)24(28)23(21)25(29)30-17-11-13-20(14-12-17)31(18-7-3-1-4-8-18)19-9-5-2-6-10-19;1-14(16,17)13(15(18,19)20)27-9(24)3-2-6-26-12(25)10-7(21)4-5-8(22)11(10)23;1-10(12,13)9(11(14,15)16)21-8(20)6-4(17)2-3-5(18)7(6)19/h1-14,17H,15-16H2;1-16H;4-5,13H,2-3,6H2,1H3;2-3,9,19H,1H3/q2*+1;;
InChIKeyWJHIVXJLMSBXNF-UHFFFAOYSA-N
MW2932.23 g/mol
LogP26.38
Rot. Bonds23

About diphenyl-[4-[2-(2,3,4,6-tetraiodophenoxy)ethoxy]phenyl]sulfanium;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,6-triiodobenzoate;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate

diphenyl-[4-[2-(2,3,4,6-tetraiodophenoxy)ethoxy]phenyl]sulfanium;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,6-triiodobenzoate;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate (PubChem CID 167687080) has the molecular formula C77H54F10I12O11S2+2 and a molecular weight of 2932.23 g/mol. Its IUPAC name is diphenyl-[4-[2-(2,3,4,6-tetraiodophenoxy)ethoxy]phenyl]sulfanium;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,6-triiodobenzoate;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate.

Molecular Properties

Compound Namediphenyl-[4-[2-(2,3,4,6-tetraiodophenoxy)ethoxy]phenyl]sulfanium;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,6-triiodobenzoate;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate
PubChem CID167687080
Molecular FormulaC77H54F10I12O11S2+2
Molecular Weight2932.23 g/mol
Exact Mass2931.15
IUPAC Namediphenyl-[4-[2-(2,3,4,6-tetraiodophenoxy)ethoxy]phenyl]sulfanium;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,6-triiodobenzoate;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate
SMILESCC(F)(F)C(OC(=O)CCCOC(=O)c1c(I)ccc(I)c1I)C(F)(F)F.CC(F)(F)C(OC(=O)c1c(I)ccc(I)c1O)C(F)(F)F.Ic1cc(I)c(OCCOc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(I)c1I.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)ccc(I)c1I
InChIInChI=1S/C26H19I4O2S.C25H16I3O2S.C15H12F5I3O4.C11H7F5I2O3/c27-22-17-23(28)26(25(30)24(22)29)32-16-15-31-18-11-13-21(14-12-18)33(19-7-3-1-4-8-19)20-9-5-2-6-10-20;26-21-15-16-22(27)24(28)23(21)25(29)30-17-11-13-20(14-12-17)31(18-7-3-1-4-8-18)19-9-5-2-6-10-19;1-14(16,17)13(15(18,19)20)27-9(24)3-2-6-26-12(25)10-7(21)4-5-8(22)11(10)23;1-10(12,13)9(11(14,15)16)21-8(20)6-4(17)2-3-5(18)7(6)19/h1-14,17H,15-16H2;1-16H;4-5,13H,2-3,6H2,1H3;2-3,9,19H,1H3/q2*+1;;
InChIKeyWJHIVXJLMSBXNF-UHFFFAOYSA-N
XLogP26.38
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002932.23
LogP ≤ 526.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze diphenyl-[4-[2-(2,3,4,6-tetraiodophenoxy)ethoxy]phenyl]sulfanium;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,6-triiodobenzoate;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate with MolForge

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Related Compounds

(4-Fluorophenyl)-[4-(2-hydroxy-3,6-diiodobenzoyl)oxyphenyl]-phenylsulfanium
CID 153464230
1,1-Difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]ethanesulfonate;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;tris(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane
CID 157169574
2-Acetyloxy-3,6-diiodobenzoate;3,6-diiodo-2-methylsulfonyloxybenzoate;3,6-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]phenyl]-diphenylsulfanium
CID 157474002
2,2-Difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(3-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(2,3,4,5,6-pentaiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5,6-tetraiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,4,6-triiodobenzoyl)oxypentanoate;3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate;3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoropropanoate
CID 158017620
CID 158336787
CID 158336787
[4-[2-(2,2-Dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate
CID 158338026
1,1-Difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;diphenyl-[4-[(2,4,6-triiodophenoxy)methoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate
CID 158485797
[3,5-Bis(trifluoromethyl)phenyl]-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;(3,5-difluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium;[4-[2-(2,2-dimethylpropanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[2-hydroxy-3-(2-iodo-2-methylpropanoyl)oxypropoxy]phenyl]-diphenylsulfanium;[4-[2-(2-iodo-2-methylpropanoyl)oxybenzoyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2-iodopropanoyloxy)butanoyloxy]phenyl]-diphenylsulfanium;[4-[2-(2-iodopropanoyloxy)cyclohexanecarbonyl]oxyphenyl]-diphenylsulfanium;[4-[6-(2-iodopropanoyloxy)hexanoyloxy]phenyl]-diphenylsulfanium;[4-[5-(2-iodopropanoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium;[4-[3-(2-iodopropanoyloxy)propanoyloxy]phenyl]-diphenylsulfanium
CID 159205279
2,2-Difluoro-2-[[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]methoxy]acetate;2,2-difluoro-2-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyethoxy]acetate;2,2-difluoro-2-[4-iodo-2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]acetate;2,2-difluoro-2-[[3-(2,4,6-triiodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[2-(2,4,6-triiodophenoxy)ethoxy]acetate;(4-fluoro-3-hydroxyphenyl)-diphenylsulfanium;tetrakis(triphenylsulfanium)
CID 159471761
1,1-Difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[1-(3-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[1-(2-iodophenoxy)propoxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate
CID 159564008
(4-Fluorophenyl)-diphenylsulfanium;(4-iodophenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate
CID 160821926
Bis[4-(2-iodoacetyl)oxyphenyl]-phenylsulfanium;bis(2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate);bis(2-hydroxy-2-methylpropanoate);bis([4-(4-iodobutanoyloxy)phenyl]-diphenylsulfanium);[3-(3-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 160958964

Frequently Asked Questions

What is the IUPAC name of diphenyl-[4-[2-(2,3,4,6-tetraiodophenoxy)ethoxy]phenyl]sulfanium;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,6-triiodobenzoate;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate?
The IUPAC name of diphenyl-[4-[2-(2,3,4,6-tetraiodophenoxy)ethoxy]phenyl]sulfanium;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,6-triiodobenzoate;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate (CID 167687080) is diphenyl-[4-[2-(2,3,4,6-tetraiodophenoxy)ethoxy]phenyl]sulfanium;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,6-triiodobenzoate;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate.
What is the SMILES notation for diphenyl-[4-[2-(2,3,4,6-tetraiodophenoxy)ethoxy]phenyl]sulfanium;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,6-triiodobenzoate;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate?
The canonical SMILES for diphenyl-[4-[2-(2,3,4,6-tetraiodophenoxy)ethoxy]phenyl]sulfanium;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,6-triiodobenzoate;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate is CC(F)(F)C(OC(=O)CCCOC(=O)c1c(I)ccc(I)c1I)C(F)(F)F.CC(F)(F)C(OC(=O)c1c(I)ccc(I)c1O)C(F)(F)F.Ic1cc(I)c(OCCOc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(I)c1I.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)ccc(I)c1I.
What is the InChIKey of diphenyl-[4-[2-(2,3,4,6-tetraiodophenoxy)ethoxy]phenyl]sulfanium;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,6-triiodobenzoate;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate?
The InChIKey is WJHIVXJLMSBXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19I4O2S.C25H16I3O2S.C15H12F5I3O4.C11H7F5I2O3/c27-22-17-23(28)26(25(30)24(22)29)32-16-15-31-18-11-13-21(14-12-18)33(19-7-3-1-4-8-19)20-9-5-2-6-10-20;26-21-15-16-22(27)24(28)23(21)25(29)30-17-11-13-20(14-12-17)31(18-7-3-1-4-8-18)19-9-5-2-6-10-19;1-14(16,17)13(15(18,19)20)27-9(24)3-2-6-26-12(25)10-7(21)4-5-8(22)11(10)23;1-10(12,13)9(11(14,15)16)21-8(20)6-4(17)2-3-5(18)7(6)19/h1-14,17H,15-16H2;1-16H;4-5,13H,2-3,6H2,1H3;2-3,9,19H,1H3/q2*+1;;.
What are the key properties of diphenyl-[4-[2-(2,3,4,6-tetraiodophenoxy)ethoxy]phenyl]sulfanium;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,6-triiodobenzoate;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate?
diphenyl-[4-[2-(2,3,4,6-tetraiodophenoxy)ethoxy]phenyl]sulfanium;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,6-triiodobenzoate;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate has a molecular weight of 2932.23 g/mol, XLogP of 26.38, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[4-[2-(2,3,4,6-tetraiodophenoxy)ethoxy]phenyl]sulfanium;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,6-triiodobenzoate;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate is sourced from PubChem (CID 167687080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).