[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxycyclohexyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;triphenylsulfanium

C113H153F9N2O23S4 — CID 159433261

IUPAC[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxycyclohexyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CCC(O)CC1.CCC(C)(C)C(=O)Oc1ccc(-c2ccccc2)cc1.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OCCO.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H20O2.C18H15S.C16H26O2.C15H19NO4.C14H13F9NO7S3.C13H24O2.C12H22O3.C7H14O3/c1-4-18(2,3)17(19)20-16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-10(2)15(17)18-16(3)13-6-11-5-12(8-13)9-14(16)7-11;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-3-8(2)9-4-6-10(7-5-9)31-34(29,30)13(19,20)11(15,16)12(17,18)32(25,26)24-33(27,28)14(21,22)23;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-6(2)7(9)10-5-4-8/h5-13H,4H2,1-3H3;1-15H;10-14H,4-9H2,1-3H3;8-11H,4-6H2,1-3H3;4-8H,3H2,1-2H3;5-10H2,1-4H3;9-10,13H,4-8H2,1-3H3;6,8H,3-5H2,1-2H3/q;+1;;;-1;;;
InChIKeyLRGCZFORKNWCJU-UHFFFAOYSA-N
MW2206.71 g/mol
LogP25.89
Rot. Bonds34

About [3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxycyclohexyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;triphenylsulfanium

[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxycyclohexyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 159433261) has the molecular formula C113H153F9N2O23S4 and a molecular weight of 2206.71 g/mol. Its IUPAC name is [3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxycyclohexyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Name[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxycyclohexyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID159433261
Molecular FormulaC113H153F9N2O23S4
Molecular Weight2206.71 g/mol
Exact Mass2204.96
IUPAC Name[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxycyclohexyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CCC(O)CC1.CCC(C)(C)C(=O)Oc1ccc(-c2ccccc2)cc1.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OCCO.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H20O2.C18H15S.C16H26O2.C15H19NO4.C14H13F9NO7S3.C13H24O2.C12H22O3.C7H14O3/c1-4-18(2,3)17(19)20-16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-10(2)15(17)18-16(3)13-6-11-5-12(8-13)9-14(16)7-11;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-3-8(2)9-4-6-10(7-5-9)31-34(29,30)13(19,20)11(15,16)12(17,18)32(25,26)24-33(27,28)14(21,22)23;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-6(2)7(9)10-5-4-8/h5-13H,4H2,1-3H3;1-15H;10-14H,4-9H2,1-3H3;8-11H,4-6H2,1-3H3;4-8H,3H2,1-2H3;5-10H2,1-4H3;9-10,13H,4-8H2,1-3H3;6,8H,3-5H2,1-2H3/q;+1;;;-1;;;
InChIKeyLRGCZFORKNWCJU-UHFFFAOYSA-N
XLogP25.89
TPSA374.10 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds34
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002206.71
LogP ≤ 525.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxycyclohexyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxycyclohexyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of [3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxycyclohexyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 159433261) is [3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxycyclohexyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for [3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxycyclohexyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for [3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxycyclohexyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;triphenylsulfanium is CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CCC(O)CC1.CCC(C)(C)C(=O)Oc1ccc(-c2ccccc2)cc1.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OCCO.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxycyclohexyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is LRGCZFORKNWCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2.C18H15S.C16H26O2.C15H19NO4.C14H13F9NO7S3.C13H24O2.C12H22O3.C7H14O3/c1-4-18(2,3)17(19)20-16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-10(2)15(17)18-16(3)13-6-11-5-12(8-13)9-14(16)7-11;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-3-8(2)9-4-6-10(7-5-9)31-34(29,30)13(19,20)11(15,16)12(17,18)32(25,26)24-33(27,28)14(21,22)23;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-6(2)7(9)10-5-4-8/h5-13H,4H2,1-3H3;1-15H;10-14H,4-9H2,1-3H3;8-11H,4-6H2,1-3H3;4-8H,3H2,1-2H3;5-10H2,1-4H3;9-10,13H,4-8H2,1-3H3;6,8H,3-5H2,1-2H3/q;+1;;;-1;;;.
What are the key properties of [3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxycyclohexyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;triphenylsulfanium?
[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxycyclohexyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 2206.71 g/mol, XLogP of 25.89, 34 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxycyclohexyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 159433261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).