[3,5-bis[(2-iodoacetyl)oxy]phenyl]-diphenylsulfanium;3,5-diiodo-2-methylsulfonyloxybenzoate;3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;[2-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;tris(2-hydroxy-2-methylpropanoate);[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium

C135H115F5I10O30S6 — CID 162154321

IUPAC[3,5-bis[(2-iodoacetyl)oxy]phenyl]-diphenylsulfanium;3,5-diiodo-2-methylsulfonyloxybenzoate;3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;[2-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;tris(2-hydroxy-2-methylpropanoate);[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
SMILESCC(C)(O)C(=O)[O-].CC(C)(O)C(=O)[O-].CC(C)(O)C(=O)[O-].CC(I)C(=O)Oc1cc([S+](c2ccccc2)c2ccccc2)ccc1F.CC(I)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(I)C(=O)Oc1cccc([S+](c2ccccc2)c2ccccc2)c1.CC(I)C(=O)Oc1cccc([S+](c2ccccc2)c2ccccc2)c1F.CS(=O)(=O)Oc1c(I)cc(I)cc1C(=O)[O-].O=C(CI)Oc1cc(OC(=O)CI)cc([S+](c2ccccc2)c2ccccc2)c1.O=C([O-])c1cc(I)cc(I)c1OC(=O)C(F)(F)F
InChIInChI=1S/C22H17I2O4S.2C21H17FIO2S.2C21H18IO2S.C9H3F3I2O4.C8H6I2O5S.3C4H8O3/c23-14-21(25)27-16-11-17(28-22(26)15-24)13-20(12-16)29(18-7-3-1-4-8-18)19-9-5-2-6-10-19;1-15(23)21(24)25-18-13-8-14-19(20(18)22)26(16-9-4-2-5-10-16)17-11-6-3-7-12-17;1-15(23)21(24)25-20-14-18(12-13-19(20)22)26(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-16(22)21(23)24-17-9-8-14-20(15-17)25(18-10-4-2-5-11-18)19-12-6-3-7-13-19;1-16(22)21(23)24-17-12-14-20(15-13-17)25(18-8-4-2-5-9-18)19-10-6-3-7-11-19;10-9(11,12)8(17)18-6-4(7(15)16)1-3(13)2-5(6)14;1-16(13,14)15-7-5(8(11)12)2-4(9)3-6(7)10;3*1-4(2,7)3(5)6/h1-13H,14-15H2;2*2-15H,1H3;2*2-16H,1H3;1-2H,(H,15,16);2-3H,1H3,(H,11,12);3*7H,1-2H3,(H,5,6)/q5*+1;;;;;/p-5
InChIKeyZLPUYOWPIYFVCK-UHFFFAOYSA-I
MW3773.81 g/mol
LogP25.63
Rot. Bonds35

About [3,5-bis[(2-iodoacetyl)oxy]phenyl]-diphenylsulfanium;3,5-diiodo-2-methylsulfonyloxybenzoate;3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;[2-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;tris(2-hydroxy-2-methylpropanoate);[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium

[3,5-bis[(2-iodoacetyl)oxy]phenyl]-diphenylsulfanium;3,5-diiodo-2-methylsulfonyloxybenzoate;3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;[2-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;tris(2-hydroxy-2-methylpropanoate);[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium (PubChem CID 162154321) has the molecular formula C135H115F5I10O30S6 and a molecular weight of 3773.81 g/mol. Its IUPAC name is [3,5-bis[(2-iodoacetyl)oxy]phenyl]-diphenylsulfanium;3,5-diiodo-2-methylsulfonyloxybenzoate;3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;[2-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;tris(2-hydroxy-2-methylpropanoate);[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3,5-bis[(2-iodoacetyl)oxy]phenyl]-diphenylsulfanium;3,5-diiodo-2-methylsulfonyloxybenzoate;3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;[2-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;tris(2-hydroxy-2-methylpropanoate);[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
PubChem CID162154321
Molecular FormulaC135H115F5I10O30S6
Molecular Weight3773.81 g/mol
Exact Mass3771.62
IUPAC Name[3,5-bis[(2-iodoacetyl)oxy]phenyl]-diphenylsulfanium;3,5-diiodo-2-methylsulfonyloxybenzoate;3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;[2-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;tris(2-hydroxy-2-methylpropanoate);[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
SMILESCC(C)(O)C(=O)[O-].CC(C)(O)C(=O)[O-].CC(C)(O)C(=O)[O-].CC(I)C(=O)Oc1cc([S+](c2ccccc2)c2ccccc2)ccc1F.CC(I)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(I)C(=O)Oc1cccc([S+](c2ccccc2)c2ccccc2)c1.CC(I)C(=O)Oc1cccc([S+](c2ccccc2)c2ccccc2)c1F.CS(=O)(=O)Oc1c(I)cc(I)cc1C(=O)[O-].O=C(CI)Oc1cc(OC(=O)CI)cc([S+](c2ccccc2)c2ccccc2)c1.O=C([O-])c1cc(I)cc(I)c1OC(=O)C(F)(F)F
InChIInChI=1S/C22H17I2O4S.2C21H17FIO2S.2C21H18IO2S.C9H3F3I2O4.C8H6I2O5S.3C4H8O3/c23-14-21(25)27-16-11-17(28-22(26)15-24)13-20(12-16)29(18-7-3-1-4-8-18)19-9-5-2-6-10-19;1-15(23)21(24)25-18-13-8-14-19(20(18)22)26(16-9-4-2-5-10-16)17-11-6-3-7-12-17;1-15(23)21(24)25-20-14-18(12-13-19(20)22)26(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-16(22)21(23)24-17-9-8-14-20(15-17)25(18-10-4-2-5-11-18)19-12-6-3-7-13-19;1-16(22)21(23)24-17-12-14-20(15-13-17)25(18-8-4-2-5-9-18)19-10-6-3-7-11-19;10-9(11,12)8(17)18-6-4(7(15)16)1-3(13)2-5(6)14;1-16(13,14)15-7-5(8(11)12)2-4(9)3-6(7)10;3*1-4(2,7)3(5)6/h1-13H,14-15H2;2*2-15H,1H3;2*2-16H,1H3;1-2H,(H,15,16);2-3H,1H3,(H,11,12);3*7H,1-2H3,(H,5,6)/q5*+1;;;;;/p-5
InChIKeyZLPUYOWPIYFVCK-UHFFFAOYSA-I
XLogP25.63
TPSA488.81 Ų
H-Bond Donors3
H-Bond Acceptors30
Rotatable Bonds35
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003773.81
LogP ≤ 525.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3,5-bis[(2-iodoacetyl)oxy]phenyl]-diphenylsulfanium;3,5-diiodo-2-methylsulfonyloxybenzoate;3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;[2-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;tris(2-hydroxy-2-methylpropanoate);[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium with MolForge

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Related Compounds

(3-fluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
CID 156684258
(4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
CID 156684240
[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684160
3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoropropanoate
CID 162452079
4-amino-2,3,5,6-tetrafluorobenzoate;2-hydroxy-2-methylpropanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodobenzoate;bis(triphenylsulfanium)
CID 163970543
4-amino-2,3,5,6-tetrafluorobenzoate;2-fluoroacetate;(1-fluoro-2-methylpropyl) 2-hydroxy-3,5-diiodobenzoate;2-fluoro-5-phenyldibenzothiophen-5-ium;(4-fluorophenyl)-diphenylsulfanium;2-hydroxy-2-methylpropanoate;2,3,5-triiodobenzoate;bis(triphenylsulfanium)
CID 159093680
2,3-difluoro-4-(2-iodopropanoyloxy)benzoate
CID 154609349
[3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium
CID 156683901
[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium
CID 159175649
3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-4-methylpentanoate
CID 162452113
[2,4-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[3,5-bis[(2,2,2-tribromoacetyl)oxy]phenyl]-diphenylsulfanium;[4-(2-bromopropanoyloxymethoxy)phenyl]-diphenylsulfanium;diphenyl-[2,4,6-tris[(2,2,2-tribromoacetyl)oxy]phenyl]sulfanium
CID 159181833
[4-(2-iodopropanoyloxy)phenyl]-bis(4-propan-2-ylphenyl)sulfanium
CID 156684285

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[(2-iodoacetyl)oxy]phenyl]-diphenylsulfanium;3,5-diiodo-2-methylsulfonyloxybenzoate;3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;[2-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;tris(2-hydroxy-2-methylpropanoate);[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium?
The IUPAC name of [3,5-bis[(2-iodoacetyl)oxy]phenyl]-diphenylsulfanium;3,5-diiodo-2-methylsulfonyloxybenzoate;3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;[2-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;tris(2-hydroxy-2-methylpropanoate);[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium (CID 162154321) is [3,5-bis[(2-iodoacetyl)oxy]phenyl]-diphenylsulfanium;3,5-diiodo-2-methylsulfonyloxybenzoate;3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;[2-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;tris(2-hydroxy-2-methylpropanoate);[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium.
What is the SMILES notation for [3,5-bis[(2-iodoacetyl)oxy]phenyl]-diphenylsulfanium;3,5-diiodo-2-methylsulfonyloxybenzoate;3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;[2-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;tris(2-hydroxy-2-methylpropanoate);[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium?
The canonical SMILES for [3,5-bis[(2-iodoacetyl)oxy]phenyl]-diphenylsulfanium;3,5-diiodo-2-methylsulfonyloxybenzoate;3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;[2-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;tris(2-hydroxy-2-methylpropanoate);[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium is CC(C)(O)C(=O)[O-].CC(C)(O)C(=O)[O-].CC(C)(O)C(=O)[O-].CC(I)C(=O)Oc1cc([S+](c2ccccc2)c2ccccc2)ccc1F.CC(I)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(I)C(=O)Oc1cccc([S+](c2ccccc2)c2ccccc2)c1.CC(I)C(=O)Oc1cccc([S+](c2ccccc2)c2ccccc2)c1F.CS(=O)(=O)Oc1c(I)cc(I)cc1C(=O)[O-].O=C(CI)Oc1cc(OC(=O)CI)cc([S+](c2ccccc2)c2ccccc2)c1.O=C([O-])c1cc(I)cc(I)c1OC(=O)C(F)(F)F.
What is the InChIKey of [3,5-bis[(2-iodoacetyl)oxy]phenyl]-diphenylsulfanium;3,5-diiodo-2-methylsulfonyloxybenzoate;3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;[2-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;tris(2-hydroxy-2-methylpropanoate);[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium?
The InChIKey is ZLPUYOWPIYFVCK-UHFFFAOYSA-I. The full InChI is InChI=1S/C22H17I2O4S.2C21H17FIO2S.2C21H18IO2S.C9H3F3I2O4.C8H6I2O5S.3C4H8O3/c23-14-21(25)27-16-11-17(28-22(26)15-24)13-20(12-16)29(18-7-3-1-4-8-18)19-9-5-2-6-10-19;1-15(23)21(24)25-18-13-8-14-19(20(18)22)26(16-9-4-2-5-10-16)17-11-6-3-7-12-17;1-15(23)21(24)25-20-14-18(12-13-19(20)22)26(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-16(22)21(23)24-17-9-8-14-20(15-17)25(18-10-4-2-5-11-18)19-12-6-3-7-13-19;1-16(22)21(23)24-17-12-14-20(15-13-17)25(18-8-4-2-5-9-18)19-10-6-3-7-11-19;10-9(11,12)8(17)18-6-4(7(15)16)1-3(13)2-5(6)14;1-16(13,14)15-7-5(8(11)12)2-4(9)3-6(7)10;3*1-4(2,7)3(5)6/h1-13H,14-15H2;2*2-15H,1H3;2*2-16H,1H3;1-2H,(H,15,16);2-3H,1H3,(H,11,12);3*7H,1-2H3,(H,5,6)/q5*+1;;;;;/p-5.
What are the key properties of [3,5-bis[(2-iodoacetyl)oxy]phenyl]-diphenylsulfanium;3,5-diiodo-2-methylsulfonyloxybenzoate;3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;[2-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;tris(2-hydroxy-2-methylpropanoate);[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium?
[3,5-bis[(2-iodoacetyl)oxy]phenyl]-diphenylsulfanium;3,5-diiodo-2-methylsulfonyloxybenzoate;3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;[2-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;tris(2-hydroxy-2-methylpropanoate);[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium has a molecular weight of 3773.81 g/mol, XLogP of 25.63, 35 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[(2-iodoacetyl)oxy]phenyl]-diphenylsulfanium;3,5-diiodo-2-methylsulfonyloxybenzoate;3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoate;[2-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-fluoro-3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;tris(2-hydroxy-2-methylpropanoate);[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium;[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 162154321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).