bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;bis((4-tert-butylphenyl)-diphenylsulfanium);cyclohexanecarboxylate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(diphenyliodanium);3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;triphenylsulfanium

C158H168F9I3O16S3 — CID 161295593

IUPACbis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;bis((4-tert-butylphenyl)-diphenylsulfanium);cyclohexanecarboxylate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(diphenyliodanium);3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;triphenylsulfanium
SMILESCC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(O)(C(=O)[O-])C(F)(F)F.O=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3.O=C([O-])C1CCCCC1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C22H23S.C18H15S.2C13H18F2O3.C12H16F2O3.3C12H10I.C11H14O2.C7H12O2.C4H5F3O3/c2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*14-13(15,11(17)18)10(16)12-4-7-1-8(5-12)3-9(2-7)6-12;13-12(14,10(15)16)11(17)8-2-6-1-7(4-8)5-9(11)3-6;3*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-11(2,3)9-6-4-8(5-7-9)10(12)13;8-7(9)6-4-2-1-3-5-6;1-3(10,2(8)9)4(5,6)7/h2*4-17H,1-3H3;1-15H;2*7-10,16H,1-6H2,(H,17,18);6-9,17H,1-5H2,(H,15,16);3*1-10H;4-7H,1-3H3,(H,12,13);6H,1-5H2,(H,8,9);10H,1H3,(H,8,9)/q3*+1;;;;3*+1;;;/p-6
InChIKeyVGXUMKBTDDICQV-UHFFFAOYSA-H
MW2970.96 g/mol
LogP19.56
Rot. Bonds26

About bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;bis((4-tert-butylphenyl)-diphenylsulfanium);cyclohexanecarboxylate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(diphenyliodanium);3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;triphenylsulfanium

bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;bis((4-tert-butylphenyl)-diphenylsulfanium);cyclohexanecarboxylate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(diphenyliodanium);3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;triphenylsulfanium (PubChem CID 161295593) has the molecular formula C158H168F9I3O16S3 and a molecular weight of 2970.96 g/mol. Its IUPAC name is bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;bis((4-tert-butylphenyl)-diphenylsulfanium);cyclohexanecarboxylate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(diphenyliodanium);3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;triphenylsulfanium.

Molecular Properties

Compound Namebis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;bis((4-tert-butylphenyl)-diphenylsulfanium);cyclohexanecarboxylate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(diphenyliodanium);3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;triphenylsulfanium
PubChem CID161295593
Molecular FormulaC158H168F9I3O16S3
Molecular Weight2970.96 g/mol
Exact Mass2968.85
IUPAC Namebis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;bis((4-tert-butylphenyl)-diphenylsulfanium);cyclohexanecarboxylate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(diphenyliodanium);3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;triphenylsulfanium
SMILESCC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(O)(C(=O)[O-])C(F)(F)F.O=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3.O=C([O-])C1CCCCC1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C22H23S.C18H15S.2C13H18F2O3.C12H16F2O3.3C12H10I.C11H14O2.C7H12O2.C4H5F3O3/c2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*14-13(15,11(17)18)10(16)12-4-7-1-8(5-12)3-9(2-7)6-12;13-12(14,10(15)16)11(17)8-2-6-1-7(4-8)5-9(11)3-6;3*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-11(2,3)9-6-4-8(5-7-9)10(12)13;8-7(9)6-4-2-1-3-5-6;1-3(10,2(8)9)4(5,6)7/h2*4-17H,1-3H3;1-15H;2*7-10,16H,1-6H2,(H,17,18);6-9,17H,1-5H2,(H,15,16);3*1-10H;4-7H,1-3H3,(H,12,13);6H,1-5H2,(H,8,9);10H,1H3,(H,8,9)/q3*+1;;;;3*+1;;;/p-6
InChIKeyVGXUMKBTDDICQV-UHFFFAOYSA-H
XLogP19.56
TPSA321.70 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002970.96
LogP ≤ 519.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;bis((4-tert-butylphenyl)-diphenylsulfanium);cyclohexanecarboxylate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(diphenyliodanium);3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;triphenylsulfanium with MolForge

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Related Compounds

2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 159085190
3-(adamantane-1-carbonyloxy)-4-methylpentanoate;2-(1-adamantyloxy)-2-oxoacetate;4-tert-butylbenzoate;2-carboxyphenolate;3,3-difluorobutanoate;2,4,6-tricyclohexylbenzoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;heptakis(triphenylsulfanium)
CID 157482569
(4-tert-butylphenyl)-diphenylsulfanium;4-fluorobenzoate
CID 87756598
4-(trifluoromethyl)benzoate;tris(4-tert-butylphenyl)sulfanium
CID 161087334
bis(4-tert-butylphenyl)iodanium;bis(trifluoromethanesulfonate);triphenylsulfanium
CID 161153054
3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-carboxynaphthalen-2-olate;cyclohexyl(trimethyl)azanium;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;tetrakis(tetrabutylazanium);tris(2-hydroxyethyl)-methylazanium
CID 161202025
3-(1-adamantyl)-2-carboxy-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium
CID 175760951
bis(4-tert-butylphenyl)iodanium;ethane;triphenylsulfanium
CID 87387831
magnesium 4-tert-butylbenzoate
CID 21117899
bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium
CID 161317939
[4-(4-iodophenoxy)phenyl]-diphenylsulfanium;tris(4-oxoadamantane-1-carboxylate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
CID 167531844
magnesium;4-tert-butylbenzoate;hydroxide
CID 139776214

Frequently Asked Questions

What is the IUPAC name of bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;bis((4-tert-butylphenyl)-diphenylsulfanium);cyclohexanecarboxylate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(diphenyliodanium);3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;triphenylsulfanium?
The IUPAC name of bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;bis((4-tert-butylphenyl)-diphenylsulfanium);cyclohexanecarboxylate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(diphenyliodanium);3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;triphenylsulfanium (CID 161295593) is bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;bis((4-tert-butylphenyl)-diphenylsulfanium);cyclohexanecarboxylate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(diphenyliodanium);3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;triphenylsulfanium.
What is the SMILES notation for bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;bis((4-tert-butylphenyl)-diphenylsulfanium);cyclohexanecarboxylate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(diphenyliodanium);3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;triphenylsulfanium?
The canonical SMILES for bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;bis((4-tert-butylphenyl)-diphenylsulfanium);cyclohexanecarboxylate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(diphenyliodanium);3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;triphenylsulfanium is CC(C)(C)c1ccc(C(=O)[O-])cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(O)(C(=O)[O-])C(F)(F)F.O=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3.O=C([O-])C1CCCCC1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;bis((4-tert-butylphenyl)-diphenylsulfanium);cyclohexanecarboxylate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(diphenyliodanium);3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;triphenylsulfanium?
The InChIKey is VGXUMKBTDDICQV-UHFFFAOYSA-H. The full InChI is InChI=1S/2C22H23S.C18H15S.2C13H18F2O3.C12H16F2O3.3C12H10I.C11H14O2.C7H12O2.C4H5F3O3/c2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*14-13(15,11(17)18)10(16)12-4-7-1-8(5-12)3-9(2-7)6-12;13-12(14,10(15)16)11(17)8-2-6-1-7(4-8)5-9(11)3-6;3*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-11(2,3)9-6-4-8(5-7-9)10(12)13;8-7(9)6-4-2-1-3-5-6;1-3(10,2(8)9)4(5,6)7/h2*4-17H,1-3H3;1-15H;2*7-10,16H,1-6H2,(H,17,18);6-9,17H,1-5H2,(H,15,16);3*1-10H;4-7H,1-3H3,(H,12,13);6H,1-5H2,(H,8,9);10H,1H3,(H,8,9)/q3*+1;;;;3*+1;;;/p-6.
What are the key properties of bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;bis((4-tert-butylphenyl)-diphenylsulfanium);cyclohexanecarboxylate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(diphenyliodanium);3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;triphenylsulfanium?
bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;bis((4-tert-butylphenyl)-diphenylsulfanium);cyclohexanecarboxylate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(diphenyliodanium);3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;triphenylsulfanium has a molecular weight of 2970.96 g/mol, XLogP of 19.56, 26 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate);4-tert-butylbenzoate;bis((4-tert-butylphenyl)-diphenylsulfanium);cyclohexanecarboxylate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(diphenyliodanium);3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;triphenylsulfanium is sourced from PubChem (CID 161295593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).