(4-tert-butylphenyl)-diphenylsulfanium;2-(2-carboxy-4,6-diiodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(5-hydroxy-2-iodophenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)

C141H110F10I8O21S5 — CID 160605788

IUPAC(4-tert-butylphenyl)-diphenylsulfanium;2-(2-carboxy-4,6-diiodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(5-hydroxy-2-iodophenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)
SMILESCC(C)(C)OC(=O)c1cc(I)cc(I)c1OC(F)(F)C(=O)[O-].CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc(OC(F)(F)C(=O)[O-])cc1.O=C(O)c1cc(I)cc(I)c1OC(F)(F)C(=O)[O-].O=C([O-])C(F)(F)Oc1c(I)cc(I)cc1I.O=C([O-])C(F)(F)Oc1cc(O)ccc1I.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23S.C18H14OS.3C18H15S.C13H12F2I2O5.C9H4F2I2O5.C9H8F2O3.C8H3F2I3O3.C8H5F2IO4/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(2,3)22-10(18)7-4-6(16)5-8(17)9(7)21-13(14,15)11(19)20;10-9(11,8(16)17)18-6-4(7(14)15)1-3(12)2-5(6)13;1-6-2-4-7(5-3-6)14-9(10,11)8(12)13;9-8(10,7(14)15)16-6-4(12)1-3(11)2-5(6)13;9-8(10,7(13)14)15-6-3-4(12)1-2-5(6)11/h4-17H,1-3H3;1-14H;3*1-15H;4-5H,1-3H3,(H,19,20);1-2H,(H,14,15)(H,16,17);2-5H,1H3,(H,12,13);1-2H,(H,14,15);1-3,12H,(H,13,14)/q+1;;3*+1;;;;;/p-4
InChIKeyREVUPHDDHYXBHP-UHFFFAOYSA-J
MW3505.96 g/mol
LogP32.46
Rot. Bonds32

About (4-tert-butylphenyl)-diphenylsulfanium;2-(2-carboxy-4,6-diiodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(5-hydroxy-2-iodophenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)

(4-tert-butylphenyl)-diphenylsulfanium;2-(2-carboxy-4,6-diiodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(5-hydroxy-2-iodophenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium) (PubChem CID 160605788) has the molecular formula C141H110F10I8O21S5 and a molecular weight of 3505.96 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;2-(2-carboxy-4,6-diiodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(5-hydroxy-2-iodophenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium).

Molecular Properties

Compound Name(4-tert-butylphenyl)-diphenylsulfanium;2-(2-carboxy-4,6-diiodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(5-hydroxy-2-iodophenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)
PubChem CID160605788
Molecular FormulaC141H110F10I8O21S5
Molecular Weight3505.96 g/mol
Exact Mass3503.83
IUPAC Name(4-tert-butylphenyl)-diphenylsulfanium;2-(2-carboxy-4,6-diiodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(5-hydroxy-2-iodophenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)
SMILESCC(C)(C)OC(=O)c1cc(I)cc(I)c1OC(F)(F)C(=O)[O-].CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc(OC(F)(F)C(=O)[O-])cc1.O=C(O)c1cc(I)cc(I)c1OC(F)(F)C(=O)[O-].O=C([O-])C(F)(F)Oc1c(I)cc(I)cc1I.O=C([O-])C(F)(F)Oc1cc(O)ccc1I.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23S.C18H14OS.3C18H15S.C13H12F2I2O5.C9H4F2I2O5.C9H8F2O3.C8H3F2I3O3.C8H5F2IO4/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(2,3)22-10(18)7-4-6(16)5-8(17)9(7)21-13(14,15)11(19)20;10-9(11,8(16)17)18-6-4(7(14)15)1-3(12)2-5(6)13;1-6-2-4-7(5-3-6)14-9(10,11)8(12)13;9-8(10,7(14)15)16-6-4(12)1-3(11)2-5(6)13;9-8(10,7(13)14)15-6-3-4(12)1-2-5(6)11/h4-17H,1-3H3;1-14H;3*1-15H;4-5H,1-3H3,(H,19,20);1-2H,(H,14,15)(H,16,17);2-5H,1H3,(H,12,13);1-2H,(H,14,15);1-3,12H,(H,13,14)/q+1;;3*+1;;;;;/p-4
InChIKeyREVUPHDDHYXBHP-UHFFFAOYSA-J
XLogP32.46
TPSA350.86 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms185
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003505.96
LogP ≤ 532.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (4-tert-butylphenyl)-diphenylsulfanium;2-(2-carboxy-4,6-diiodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(5-hydroxy-2-iodophenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium) with MolForge

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Related Compounds

2-Carboxy-5-methyl-3-(trifluoromethyl)benzoate;2-carboxy-4-methyl-6-(trifluoromethyl)phenolate;(2,6-dimethoxy-4-methylphenyl)-(4-methylphenyl)iodanium;[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-trifluoro-3-methyl-5-(trifluoromethyl)benzoate;triphenylsulfanium
CID 157532338
Bis(bis(4-tert-butylphenyl)iodanium);diphenyliodanium;1,1,2,2,3,3-hexafluorobutane-1-sulfonate;3-hydroxy-2-methoxy-1,2-diphenylpropan-1-one;1-(4-hydroxyphenyl)ethanone;methanesulfonate;4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;hexafluorophosphate
CID 157581523
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-Tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-3-(2-fluoro-5-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-phenyl-3-(2,4,6-triiodobenzoyl)oxypropanoate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)
CID 159750344
Bis(4-butan-2-ylphenol);4-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-octoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium;triphenylsulfanium
CID 161104591
[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
Tert-butylbenzene;(4-tert-butylphenyl)-phenyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;2-carboxyphenolate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;2,2-difluoro-3-hydroxy-4-methylpentanoate;2,6-dimethylphenol;diphenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium;1,3,5-triiodo-2-phenoxybenzene
CID 164960854
2,5-Diiodobenzene-1,4-diol;4-fluoro-2-hydroxybenzoic acid;2-hydroxy-4-(4-hydroxy-2,5-diiodophenoxy)benzoic acid;bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane
CID 165021299
Bis(2-carboxy-5-fluorophenolate);bis(4-fluorobenzoate);bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium)
CID 165096153
2-[4-(Benzenesulfonyl)phenoxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[4-(4-hydroxybenzoyl)phenoxy]acetate;2,2-difluoro-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2-(2,4-difluorophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-(2-methoxyethoxycarbonyl)phenoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate
CID 165097491
Diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate;4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl 2,3,6-triiodobenzoate
CID 167657543
Phenylbis[4-(trifluoromethyl)phenyl]sulfonium 2-hydroxy-4-[(4-iodobenzyl)oxy]benzoate
CID 177845740

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;2-(2-carboxy-4,6-diiodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(5-hydroxy-2-iodophenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)?
The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;2-(2-carboxy-4,6-diiodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(5-hydroxy-2-iodophenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium) (CID 160605788) is (4-tert-butylphenyl)-diphenylsulfanium;2-(2-carboxy-4,6-diiodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(5-hydroxy-2-iodophenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium).
What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;2-(2-carboxy-4,6-diiodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(5-hydroxy-2-iodophenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)?
The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;2-(2-carboxy-4,6-diiodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(5-hydroxy-2-iodophenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium) is CC(C)(C)OC(=O)c1cc(I)cc(I)c1OC(F)(F)C(=O)[O-].CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc(OC(F)(F)C(=O)[O-])cc1.O=C(O)c1cc(I)cc(I)c1OC(F)(F)C(=O)[O-].O=C([O-])C(F)(F)Oc1c(I)cc(I)cc1I.O=C([O-])C(F)(F)Oc1cc(O)ccc1I.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;2-(2-carboxy-4,6-diiodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(5-hydroxy-2-iodophenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)?
The InChIKey is REVUPHDDHYXBHP-UHFFFAOYSA-J. The full InChI is InChI=1S/C22H23S.C18H14OS.3C18H15S.C13H12F2I2O5.C9H4F2I2O5.C9H8F2O3.C8H3F2I3O3.C8H5F2IO4/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(2,3)22-10(18)7-4-6(16)5-8(17)9(7)21-13(14,15)11(19)20;10-9(11,8(16)17)18-6-4(7(14)15)1-3(12)2-5(6)13;1-6-2-4-7(5-3-6)14-9(10,11)8(12)13;9-8(10,7(14)15)16-6-4(12)1-3(11)2-5(6)13;9-8(10,7(13)14)15-6-3-4(12)1-2-5(6)11/h4-17H,1-3H3;1-14H;3*1-15H;4-5H,1-3H3,(H,19,20);1-2H,(H,14,15)(H,16,17);2-5H,1H3,(H,12,13);1-2H,(H,14,15);1-3,12H,(H,13,14)/q+1;;3*+1;;;;;/p-4.
What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;2-(2-carboxy-4,6-diiodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(5-hydroxy-2-iodophenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)?
(4-tert-butylphenyl)-diphenylsulfanium;2-(2-carboxy-4,6-diiodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(5-hydroxy-2-iodophenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium) has a molecular weight of 3505.96 g/mol, XLogP of 32.46, 32 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-diphenylsulfanium;2-(2-carboxy-4,6-diiodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(5-hydroxy-2-iodophenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium) is sourced from PubChem (CID 160605788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).