tris(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

C127H190F2O22S3 — CID 157367217

IUPACtris(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC(CC(C)(C)C)OC1CCCCC1.CCC(C)(C)C(=O)OC(OC1CCCCC1)C(C)(C)C.CCC(C)(C)C(=O)OC(OC1CCCCC1)C1CCCCC1.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H34O3.C18H34O3.C18H15S.C17H32O3.C14H20O4.C11H14F2O6S2.3C10H14O/c1-4-19(2,3)18(20)22-17(15-11-7-5-8-12-15)21-16-13-9-6-10-14-16;1-7-18(5,6)16(19)21-15(13-17(2,3)4)20-14-11-9-8-10-12-14;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-17(5,6)14(18)20-15(16(2,3)4)19-13-11-9-8-10-12-13;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-3-8(2)9-4-6-10(7-5-9)19-21(17,18)11(12,13)20(14,15)16;3*1-3-8(2)9-4-6-10(11)7-5-9/h15-17H,4-14H2,1-3H3;14-15H,7-13H2,1-6H3;1-15H;13,15H,7-12H2,1-6H3;7-11H,4-6H2,1-3H3;4-8H,3H2,1-2H3,(H,14,15,16);3*4-8,11H,3H2,1-2H3/q;;+1;;;;;;/p-1
InChIKeyBJIDYLBNLNDHOK-UHFFFAOYSA-M
MW2203.09 g/mol
LogP32.41
Rot. Bonds35

About tris(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

tris(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 157367217) has the molecular formula C127H190F2O22S3 and a molecular weight of 2203.09 g/mol. Its IUPAC name is tris(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Nametris(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID157367217
Molecular FormulaC127H190F2O22S3
Molecular Weight2203.09 g/mol
Exact Mass2201.29
IUPAC Nametris(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC(CC(C)(C)C)OC1CCCCC1.CCC(C)(C)C(=O)OC(OC1CCCCC1)C(C)(C)C.CCC(C)(C)C(=O)OC(OC1CCCCC1)C1CCCCC1.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H34O3.C18H34O3.C18H15S.C17H32O3.C14H20O4.C11H14F2O6S2.3C10H14O/c1-4-19(2,3)18(20)22-17(15-11-7-5-8-12-15)21-16-13-9-6-10-14-16;1-7-18(5,6)16(19)21-15(13-17(2,3)4)20-14-11-9-8-10-12-14;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-17(5,6)14(18)20-15(16(2,3)4)19-13-11-9-8-10-12-13;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-3-8(2)9-4-6-10(7-5-9)19-21(17,18)11(12,13)20(14,15)16;3*1-3-8(2)9-4-6-10(11)7-5-9/h15-17H,4-14H2,1-3H3;14-15H,7-13H2,1-6H3;1-15H;13,15H,7-12H2,1-6H3;7-11H,4-6H2,1-3H3;4-8H,3H2,1-2H3,(H,14,15,16);3*4-8,11H,3H2,1-2H3/q;;+1;;;;;;/p-1
InChIKeyBJIDYLBNLNDHOK-UHFFFAOYSA-M
XLogP32.41
TPSA320.45 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds35
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002203.09
LogP ≤ 532.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tris(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of tris(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 157367217) is tris(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for tris(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for tris(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium is CCC(C)(C)C(=O)OC(CC(C)(C)C)OC1CCCCC1.CCC(C)(C)C(=O)OC(OC1CCCCC1)C(C)(C)C.CCC(C)(C)C(=O)OC(OC1CCCCC1)C1CCCCC1.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tris(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is BJIDYLBNLNDHOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H34O3.C18H34O3.C18H15S.C17H32O3.C14H20O4.C11H14F2O6S2.3C10H14O/c1-4-19(2,3)18(20)22-17(15-11-7-5-8-12-15)21-16-13-9-6-10-14-16;1-7-18(5,6)16(19)21-15(13-17(2,3)4)20-14-11-9-8-10-12-14;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-17(5,6)14(18)20-15(16(2,3)4)19-13-11-9-8-10-12-13;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-3-8(2)9-4-6-10(7-5-9)19-21(17,18)11(12,13)20(14,15)16;3*1-3-8(2)9-4-6-10(11)7-5-9/h15-17H,4-14H2,1-3H3;14-15H,7-13H2,1-6H3;1-15H;13,15H,7-12H2,1-6H3;7-11H,4-6H2,1-3H3;4-8H,3H2,1-2H3,(H,14,15,16);3*4-8,11H,3H2,1-2H3/q;;+1;;;;;;/p-1.
What are the key properties of tris(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
tris(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 2203.09 g/mol, XLogP of 32.41, 35 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-butan-2-ylphenol);(4-butan-2-ylphenoxy)sulfonyl-difluoromethanesulfonate;[cyclohexyl(cyclohexyloxy)methyl] 2,2-dimethylbutanoate;(1-cyclohexyloxy-3,3-dimethylbutyl) 2,2-dimethylbutanoate;(1-cyclohexyloxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 157367217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).