bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate);[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(triphenylsulfanium)

C139H156F21NO21S10 — CID 157302711

IUPACbis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate);[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(triphenylsulfanium)
SMILESCOc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H35F9NO7S3.2C27H36F6O6S2.C21H21O2S.2C18H15S/c29-25(30,26(31,32)46(39,40)38-47(41,42)28(35,36)37)27(33,34)48(43,44)45-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;2*28-25(29,26(30,31)40(34,35)36)27(32,33)41(37,38)39-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;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;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-20H,1-15H2;2*16-20H,1-15H2,(H,34,35,36);4-15H,1-3H3;2*1-15H/q-1;;;3*+1/p-2
InChIKeyBCBZFRZRJCWTDP-UHFFFAOYSA-L
MW2896.39 g/mol
LogP39.39
Rot. Bonds40

About bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate);[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(triphenylsulfanium)

bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate);[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(triphenylsulfanium) (PubChem CID 157302711) has the molecular formula C139H156F21NO21S10 and a molecular weight of 2896.39 g/mol. Its IUPAC name is bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate);[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(triphenylsulfanium).

Molecular Properties

Compound Namebis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate);[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(triphenylsulfanium)
PubChem CID157302711
Molecular FormulaC139H156F21NO21S10
Molecular Weight2896.39 g/mol
Exact Mass2893.80
IUPAC Namebis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate);[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(triphenylsulfanium)
SMILESCOc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H35F9NO7S3.2C27H36F6O6S2.C21H21O2S.2C18H15S/c29-25(30,26(31,32)46(39,40)38-47(41,42)28(35,36)37)27(33,34)48(43,44)45-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;2*28-25(29,26(30,31)40(34,35)36)27(32,33)41(37,38)39-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;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;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-20H,1-15H2;2*16-20H,1-15H2,(H,34,35,36);4-15H,1-3H3;2*1-15H/q-1;;;3*+1/p-2
InChIKeyBCBZFRZRJCWTDP-UHFFFAOYSA-L
XLogP39.39
TPSA345.35 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds40
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002896.39
LogP ≤ 539.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate);[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate);[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(triphenylsulfanium)?
The IUPAC name of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate);[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(triphenylsulfanium) (CID 157302711) is bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate);[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(triphenylsulfanium).
What is the SMILES notation for bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate);[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(triphenylsulfanium)?
The canonical SMILES for bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate);[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(triphenylsulfanium) is COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate);[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(triphenylsulfanium)?
The InChIKey is BCBZFRZRJCWTDP-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H35F9NO7S3.2C27H36F6O6S2.C21H21O2S.2C18H15S/c29-25(30,26(31,32)46(39,40)38-47(41,42)28(35,36)37)27(33,34)48(43,44)45-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;2*28-25(29,26(30,31)40(34,35)36)27(32,33)41(37,38)39-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;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;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h16-20H,1-15H2;2*16-20H,1-15H2,(H,34,35,36);4-15H,1-3H3;2*1-15H/q-1;;;3*+1/p-2.
What are the key properties of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate);[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(triphenylsulfanium)?
bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate);[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(triphenylsulfanium) has a molecular weight of 2896.39 g/mol, XLogP of 39.39, 40 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;bis(1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonate);[1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(triphenylsulfanium) is sourced from PubChem (CID 157302711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).