bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;methane

C111H136F21NO23S9 — CID 157059500

IUPACbis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;methane
SMILESC.C.C.C.C.C.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)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.[CH2+]C(C)(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H31.2C21H21O2S.C14H13F9NO7S3.2C13H14F6O6S2.6CH4/c1-21(2,3)17-9-13-19(14-10-17)23(7,8)20-15-11-18(12-16-20)22(4,5)6;2*1-16-7-4-10-19(13-16)24(20-11-5-8-17(14-20)22-2)21-12-6-9-18(15-21)23-3;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(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;;;;;;/h9-16H,7H2,1-6,8H3;2*4-15H,1-3H3;4-8H,3H2,1-2H3;2*4-8H,3H2,1-2H3,(H,20,21,22);6*1H4/q3*+1;-1;;;;;;;;/p-2
InChIKeyABDUTAQTZNMJPY-UHFFFAOYSA-L
MW2539.85 g/mol
LogP31.29
Rot. Bonds38

About bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;methane

bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;methane (PubChem CID 157059500) has the molecular formula C111H136F21NO23S9 and a molecular weight of 2539.85 g/mol. Its IUPAC name is bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;methane.

Molecular Properties

Compound Namebis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;methane
PubChem CID157059500
Molecular FormulaC111H136F21NO23S9
Molecular Weight2539.85 g/mol
Exact Mass2537.67
IUPAC Namebis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;methane
SMILESC.C.C.C.C.C.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)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.[CH2+]C(C)(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H31.2C21H21O2S.C14H13F9NO7S3.2C13H14F6O6S2.6CH4/c1-21(2,3)17-9-13-19(14-10-17)23(7,8)20-15-11-18(12-16-20)22(4,5)6;2*1-16-7-4-10-19(13-16)24(20-11-5-8-17(14-20)22-2)21-12-6-9-18(15-21)23-3;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(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;;;;;;/h9-16H,7H2,1-6,8H3;2*4-15H,1-3H3;4-8H,3H2,1-2H3;2*4-8H,3H2,1-2H3,(H,20,21,22);6*1H4/q3*+1;-1;;;;;;;;/p-2
InChIKeyABDUTAQTZNMJPY-UHFFFAOYSA-L
XLogP31.29
TPSA363.81 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds38
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002539.85
LogP ≤ 531.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;methane?
The IUPAC name of bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;methane (CID 157059500) is bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;methane.
What is the SMILES notation for bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;methane?
The canonical SMILES for bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;methane is C.C.C.C.C.C.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)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.[CH2+]C(C)(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;methane?
The InChIKey is ABDUTAQTZNMJPY-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H31.2C21H21O2S.C14H13F9NO7S3.2C13H14F6O6S2.6CH4/c1-21(2,3)17-9-13-19(14-10-17)23(7,8)20-15-11-18(12-16-20)22(4,5)6;2*1-16-7-4-10-19(13-16)24(20-11-5-8-17(14-20)22-2)21-12-6-9-18(15-21)23-3;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(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;;;;;;/h9-16H,7H2,1-6,8H3;2*4-15H,1-3H3;4-8H,3H2,1-2H3;2*4-8H,3H2,1-2H3,(H,20,21,22);6*1H4/q3*+1;-1;;;;;;;;/p-2.
What are the key properties of bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;methane?
bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;methane has a molecular weight of 2539.85 g/mol, XLogP of 31.29, 38 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium);bis(3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;methane is sourced from PubChem (CID 157059500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).