bis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)

C122H134F18N2O20S8 — CID 158439990

IUPACbis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)
SMILESCCC(C)(C)C(=O)OC(C)c1ccc(-c2ccccc2)cc1.CCC(C)(C)C(=O)OC(C)c1ccc2c(c1)CCCC2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.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.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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H24O2.C18H26O2.2C18H15S.2C14H13F9NO7S3.2C10H14O/c1-5-20(3,4)19(21)22-15(2)16-11-13-18(14-12-16)17-9-7-6-8-10-17;1-5-18(3,4)17(19)20-13(2)15-11-10-14-8-6-7-9-16(14)12-15;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*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;2*1-3-8(2)9-4-6-10(11)7-5-9/h6-15H,5H2,1-4H3;10-13H,5-9H2,1-4H3;2*1-15H;2*4-8H,3H2,1-2H3;2*4-8,11H,3H2,1-2H3/q;;2*+1;2*-1;;
InChIKeyHCRVMIAMCNDLLS-UHFFFAOYSA-N
MW2546.91 g/mol
LogP33.94
Rot. Bonds39

About bis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)

bis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium) (PubChem CID 158439990) has the molecular formula C122H134F18N2O20S8 and a molecular weight of 2546.91 g/mol. Its IUPAC name is bis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium).

Molecular Properties

Compound Namebis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)
PubChem CID158439990
Molecular FormulaC122H134F18N2O20S8
Molecular Weight2546.91 g/mol
Exact Mass2544.70
IUPAC Namebis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)
SMILESCCC(C)(C)C(=O)OC(C)c1ccc(-c2ccccc2)cc1.CCC(C)(C)C(=O)OC(C)c1ccc2c(c1)CCCC2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.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.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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H24O2.C18H26O2.2C18H15S.2C14H13F9NO7S3.2C10H14O/c1-5-20(3,4)19(21)22-15(2)16-11-13-18(14-12-16)17-9-7-6-8-10-17;1-5-18(3,4)17(19)20-13(2)15-11-10-14-8-6-7-9-16(14)12-15;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*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;2*1-3-8(2)9-4-6-10(11)7-5-9/h6-15H,5H2,1-4H3;10-13H,5-9H2,1-4H3;2*1-15H;2*4-8H,3H2,1-2H3;2*4-8,11H,3H2,1-2H3/q;;2*+1;2*-1;;
InChIKeyHCRVMIAMCNDLLS-UHFFFAOYSA-N
XLogP33.94
TPSA344.56 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds39
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002546.91
LogP ≤ 533.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)?
The IUPAC name of bis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium) (CID 158439990) is bis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium).
What is the SMILES notation for bis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)?
The canonical SMILES for bis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium) is CCC(C)(C)C(=O)OC(C)c1ccc(-c2ccccc2)cc1.CCC(C)(C)C(=O)OC(C)c1ccc2c(c1)CCCC2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.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.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.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)?
The InChIKey is HCRVMIAMCNDLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2.C18H26O2.2C18H15S.2C14H13F9NO7S3.2C10H14O/c1-5-20(3,4)19(21)22-15(2)16-11-13-18(14-12-16)17-9-7-6-8-10-17;1-5-18(3,4)17(19)20-13(2)15-11-10-14-8-6-7-9-16(14)12-15;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*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;2*1-3-8(2)9-4-6-10(11)7-5-9/h6-15H,5H2,1-4H3;10-13H,5-9H2,1-4H3;2*1-15H;2*4-8H,3H2,1-2H3;2*4-8,11H,3H2,1-2H3/q;;2*+1;2*-1;;.
What are the key properties of bis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium)?
bis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium) has a molecular weight of 2546.91 g/mol, XLogP of 33.94, 39 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butan-2-ylphenol);bis([3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2,2-dimethylbutanoate;bis(triphenylsulfanium) is sourced from PubChem (CID 158439990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).