2-[3,5-diiodo-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxybenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-phenyliodanium;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate)

C92H69F10I5O23S5 — CID 158638247

IUPAC2-[3,5-diiodo-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxybenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-phenyliodanium;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate)
SMILESC=C(C)C(=O)OCC(=O)Oc1c(I)cc(I)cc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=C(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1I.C=C(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1I.Fc1ccc([I+]c2ccccc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/2C18H13S.C16H13F3I2O9S.2C14H12F3IO7S.C12H9FI/c2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-7(2)14(23)28-5-12(22)30-13-9(3-8(20)4-10(13)21)15(24)29-11(16(17,18)19)6-31(25,26)27;2*1-7(2)12(19)24-10-5-8(3-4-9(10)18)13(20)25-11(14(15,16)17)6-26(21,22)23;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h2*1-13H;3-4,11H,1,5-6H2,2H3,(H,25,26,27);2*3-5,11H,1,6H2,2H3,(H,21,22,23);1-9H/q2*+1;;;;+1/p-3
InChIKeyIAASUEUMTLQDHP-UHFFFAOYSA-K
MW2527.38 g/mol
LogP18.78
Rot. Bonds24

About 2-[3,5-diiodo-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxybenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-phenyliodanium;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate)

2-[3,5-diiodo-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxybenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-phenyliodanium;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate) (PubChem CID 158638247) has the molecular formula C92H69F10I5O23S5 and a molecular weight of 2527.38 g/mol. Its IUPAC name is 2-[3,5-diiodo-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxybenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-phenyliodanium;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate).

Molecular Properties

Compound Name2-[3,5-diiodo-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxybenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-phenyliodanium;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate)
PubChem CID158638247
Molecular FormulaC92H69F10I5O23S5
Molecular Weight2527.38 g/mol
Exact Mass2525.79
IUPAC Name2-[3,5-diiodo-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxybenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-phenyliodanium;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate)
SMILESC=C(C)C(=O)OCC(=O)Oc1c(I)cc(I)cc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=C(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1I.C=C(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1I.Fc1ccc([I+]c2ccccc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/2C18H13S.C16H13F3I2O9S.2C14H12F3IO7S.C12H9FI/c2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-7(2)14(23)28-5-12(22)30-13-9(3-8(20)4-10(13)21)15(24)29-11(16(17,18)19)6-31(25,26)27;2*1-7(2)12(19)24-10-5-8(3-4-9(10)18)13(20)25-11(14(15,16)17)6-26(21,22)23;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h2*1-13H;3-4,11H,1,5-6H2,2H3,(H,25,26,27);2*3-5,11H,1,6H2,2H3,(H,21,22,23);1-9H/q2*+1;;;;+1/p-3
InChIKeyIAASUEUMTLQDHP-UHFFFAOYSA-K
XLogP18.78
TPSA355.70 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002527.38
LogP ≤ 518.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[3,5-diiodo-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxybenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-phenyliodanium;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
5-(4-Iodophenyl)dibenzothiophen-5-ium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate
CID 157311048
2-[3,5-Diiodo-2-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-diiodo-2-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;tris(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(4-iodo-3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate
CID 157814068
(4-Fluorophenyl)-diphenylsulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)
CID 158472854
(4-Iodophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate
CID 158673585
(4-Tert-butylphenyl)-diphenylsulfanium;(1-phenylcyclopentyl) 2-methylprop-2-enoate;bis(5-phenyldibenzothiophen-5-ium);2-phenylpropan-2-yl 2-methylprop-2-enoate;3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)
CID 158688509
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
[4-[2-(1-Adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)iodanium;methane;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate);3,3,3-trifluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate
CID 159572231
1,1-Difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonic acid;[4-(2,2-difluoropropoxy)-4-oxobutyl] 4-iodobenzoate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonic acid;2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethanesulfonic acid;2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]ethanesulfonic acid;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonic acid;2-(2,4,5-triiodophenoxy)ethanesulfonic acid
CID 160329757
[4-(1-Ethylcyclopentyl)oxyphenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);5-phenyldibenzothiophen-5-ium;triphenylsulfanium
CID 160721310
2-Butan-2-yl-4,6-diiodophenol;4-butan-2-ylphenol;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate);(4-hydroxy-3-iodophenyl) 2,2-dimethylbutanoate;(4-iodo-5-methyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;bis(5-phenyldibenzothiophen-5-ium)
CID 161143094
[2-(4-Dibenzothiophen-5-ium-5-ylphenoxy)-2-oxoethyl] 2-methylprop-2-enoate;[2-[4-(1,4-dithian-1-ium-1-yl)phenoxy]-2-oxoethyl] 2-methylprop-2-enoate;[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-phenyl-(4-phenylsulfanylphenyl)sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate;3,3,3-trifluoro-2-(2,3,4,5,6-pentafluorobenzoyl)oxypropane-1-sulfonate;hexafluorophosphate
CID 161160183

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diiodo-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxybenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-phenyliodanium;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate)?
The IUPAC name of 2-[3,5-diiodo-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxybenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-phenyliodanium;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate) (CID 158638247) is 2-[3,5-diiodo-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxybenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-phenyliodanium;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate).
What is the SMILES notation for 2-[3,5-diiodo-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxybenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-phenyliodanium;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate)?
The canonical SMILES for 2-[3,5-diiodo-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxybenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-phenyliodanium;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate) is C=C(C)C(=O)OCC(=O)Oc1c(I)cc(I)cc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=C(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1I.C=C(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1I.Fc1ccc([I+]c2ccccc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 2-[3,5-diiodo-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxybenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-phenyliodanium;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate)?
The InChIKey is IAASUEUMTLQDHP-UHFFFAOYSA-K. The full InChI is InChI=1S/2C18H13S.C16H13F3I2O9S.2C14H12F3IO7S.C12H9FI/c2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-7(2)14(23)28-5-12(22)30-13-9(3-8(20)4-10(13)21)15(24)29-11(16(17,18)19)6-31(25,26)27;2*1-7(2)12(19)24-10-5-8(3-4-9(10)18)13(20)25-11(14(15,16)17)6-26(21,22)23;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h2*1-13H;3-4,11H,1,5-6H2,2H3,(H,25,26,27);2*3-5,11H,1,6H2,2H3,(H,21,22,23);1-9H/q2*+1;;;;+1/p-3.
What are the key properties of 2-[3,5-diiodo-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxybenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-phenyliodanium;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate)?
2-[3,5-diiodo-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxybenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-phenyliodanium;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate) has a molecular weight of 2527.38 g/mol, XLogP of 18.78, 24 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-diiodo-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxybenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-phenyliodanium;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate) is sourced from PubChem (CID 158638247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).