bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;tris(4-butan-2-ylphenol);4-[4-(4-butan-2-ylphenoxy)butoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(4-butan-2-ylphenoxy)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate;(3,3-dimethyl-1-propan-2-yloxybutyl) 2,2-dimethylbutanoate;molecular fluorine;bis(triphenylsulfanium)

C185H240F13NO27S8 — CID 158669208

IUPACbis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;tris(4-butan-2-ylphenol);4-[4-(4-butan-2-ylphenoxy)butoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(4-butan-2-ylphenoxy)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate;(3,3-dimethyl-1-propan-2-yloxybutyl) 2,2-dimethylbutanoate;molecular fluorine;bis(triphenylsulfanium)
SMILESCCC(C)(C)C(=O)OC(CC(C)(C)C)OC(C)C.CCC(C)(C)C(=O)OC(CC)(CC)C1CCCCC1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(CC(C)(C)C)OC2CCCCC2)cc1.CCC(C)c1ccc(OCCCCOc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(OS(=O)(=O)C(C(F)(F)C(F)F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.FF.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H36O2.C21H21O2S.C20H22F4O5S.2C18H15S.C17H32O2.C15H30O3.C14H15F7NO7S3.C10H14O3S.3C10H14O.F2/c1-6-17(2)18-12-14-20(15-13-18)24-21(16-22(3,4)5)23-19-10-8-7-9-11-19;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;1-3-12(2)13-6-8-14(9-7-13)28-10-4-5-11-29-19-15(21)17(23)20(30(25,26)27)18(24)16(19)22;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-16(4,5)15(18)19-17(7-2,8-3)14-12-10-9-11-13-14;1-9-15(7,8)13(16)18-12(17-11(2)3)10-14(4,5)6;1-3-8(2)9-4-6-10(7-5-9)29-31(25,26)12(13(17,18)11(15)16)30(23,24)22-32(27,28)14(19,20)21;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;3*1-3-8(2)9-4-6-10(11)7-5-9;1-2/h12-15,17,19,21H,6-11,16H2,1-5H3;4-15H,1-3H3;6-9,12H,3-5,10-11H2,1-2H3,(H,25,26,27);2*1-15H;14H,6-13H2,1-5H3;11-12H,9-10H2,1-8H3;4-8,11-12H,3H2,1-2H3;4-8H,3H2,1-2H3,(H,11,12,13);3*4-8,11H,3H2,1-2H3;/q;+1;;2*+1;;;-1;;;;;/p-2
InChIKeyIDSUNRLEYCKHIV-UHFFFAOYSA-L
MW3413.44 g/mol
LogP50.87
Rot. Bonds59

About bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;tris(4-butan-2-ylphenol);4-[4-(4-butan-2-ylphenoxy)butoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(4-butan-2-ylphenoxy)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate;(3,3-dimethyl-1-propan-2-yloxybutyl) 2,2-dimethylbutanoate;molecular fluorine;bis(triphenylsulfanium)

bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;tris(4-butan-2-ylphenol);4-[4-(4-butan-2-ylphenoxy)butoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(4-butan-2-ylphenoxy)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate;(3,3-dimethyl-1-propan-2-yloxybutyl) 2,2-dimethylbutanoate;molecular fluorine;bis(triphenylsulfanium) (PubChem CID 158669208) has the molecular formula C185H240F13NO27S8 and a molecular weight of 3413.44 g/mol. Its IUPAC name is bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;tris(4-butan-2-ylphenol);4-[4-(4-butan-2-ylphenoxy)butoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(4-butan-2-ylphenoxy)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate;(3,3-dimethyl-1-propan-2-yloxybutyl) 2,2-dimethylbutanoate;molecular fluorine;bis(triphenylsulfanium).

Molecular Properties

Compound Namebis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;tris(4-butan-2-ylphenol);4-[4-(4-butan-2-ylphenoxy)butoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(4-butan-2-ylphenoxy)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate;(3,3-dimethyl-1-propan-2-yloxybutyl) 2,2-dimethylbutanoate;molecular fluorine;bis(triphenylsulfanium)
PubChem CID158669208
Molecular FormulaC185H240F13NO27S8
Molecular Weight3413.44 g/mol
Exact Mass3410.50
IUPAC Namebis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;tris(4-butan-2-ylphenol);4-[4-(4-butan-2-ylphenoxy)butoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(4-butan-2-ylphenoxy)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate;(3,3-dimethyl-1-propan-2-yloxybutyl) 2,2-dimethylbutanoate;molecular fluorine;bis(triphenylsulfanium)
SMILESCCC(C)(C)C(=O)OC(CC(C)(C)C)OC(C)C.CCC(C)(C)C(=O)OC(CC)(CC)C1CCCCC1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(CC(C)(C)C)OC2CCCCC2)cc1.CCC(C)c1ccc(OCCCCOc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(OS(=O)(=O)C(C(F)(F)C(F)F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.FF.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H36O2.C21H21O2S.C20H22F4O5S.2C18H15S.C17H32O2.C15H30O3.C14H15F7NO7S3.C10H14O3S.3C10H14O.F2/c1-6-17(2)18-12-14-20(15-13-18)24-21(16-22(3,4)5)23-19-10-8-7-9-11-19;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;1-3-12(2)13-6-8-14(9-7-13)28-10-4-5-11-29-19-15(21)17(23)20(30(25,26)27)18(24)16(19)22;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-16(4,5)15(18)19-17(7-2,8-3)14-12-10-9-11-13-14;1-9-15(7,8)13(16)18-12(17-11(2)3)10-14(4,5)6;1-3-8(2)9-4-6-10(7-5-9)29-31(25,26)12(13(17,18)11(15)16)30(23,24)22-32(27,28)14(19,20)21;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;3*1-3-8(2)9-4-6-10(11)7-5-9;1-2/h12-15,17,19,21H,6-11,16H2,1-5H3;4-15H,1-3H3;6-9,12H,3-5,10-11H2,1-2H3,(H,25,26,27);2*1-15H;14H,6-13H2,1-5H3;11-12H,9-10H2,1-8H3;4-8,11-12H,3H2,1-2H3;4-8H,3H2,1-2H3,(H,11,12,13);3*4-8,11H,3H2,1-2H3;/q;+1;;2*+1;;;-1;;;;;/p-2
InChIKeyIDSUNRLEYCKHIV-UHFFFAOYSA-L
XLogP50.87
TPSA418.05 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds59
Heavy Atoms234
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003413.44
LogP ≤ 550.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;tris(4-butan-2-ylphenol);4-[4-(4-butan-2-ylphenoxy)butoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(4-butan-2-ylphenoxy)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate;(3,3-dimethyl-1-propan-2-yloxybutyl) 2,2-dimethylbutanoate;molecular fluorine;bis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;tris(4-butan-2-ylphenol);4-[4-(4-butan-2-ylphenoxy)butoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(4-butan-2-ylphenoxy)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate;(3,3-dimethyl-1-propan-2-yloxybutyl) 2,2-dimethylbutanoate;molecular fluorine;bis(triphenylsulfanium)?
The IUPAC name of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;tris(4-butan-2-ylphenol);4-[4-(4-butan-2-ylphenoxy)butoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(4-butan-2-ylphenoxy)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate;(3,3-dimethyl-1-propan-2-yloxybutyl) 2,2-dimethylbutanoate;molecular fluorine;bis(triphenylsulfanium) (CID 158669208) is bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;tris(4-butan-2-ylphenol);4-[4-(4-butan-2-ylphenoxy)butoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(4-butan-2-ylphenoxy)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate;(3,3-dimethyl-1-propan-2-yloxybutyl) 2,2-dimethylbutanoate;molecular fluorine;bis(triphenylsulfanium).
What is the SMILES notation for bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;tris(4-butan-2-ylphenol);4-[4-(4-butan-2-ylphenoxy)butoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(4-butan-2-ylphenoxy)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate;(3,3-dimethyl-1-propan-2-yloxybutyl) 2,2-dimethylbutanoate;molecular fluorine;bis(triphenylsulfanium)?
The canonical SMILES for bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;tris(4-butan-2-ylphenol);4-[4-(4-butan-2-ylphenoxy)butoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(4-butan-2-ylphenoxy)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate;(3,3-dimethyl-1-propan-2-yloxybutyl) 2,2-dimethylbutanoate;molecular fluorine;bis(triphenylsulfanium) is CCC(C)(C)C(=O)OC(CC(C)(C)C)OC(C)C.CCC(C)(C)C(=O)OC(CC)(CC)C1CCCCC1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(CC(C)(C)C)OC2CCCCC2)cc1.CCC(C)c1ccc(OCCCCOc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(OS(=O)(=O)C(C(F)(F)C(F)F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.COc1cccc([S+](c2cccc(C)c2)c2cccc(OC)c2)c1.FF.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;tris(4-butan-2-ylphenol);4-[4-(4-butan-2-ylphenoxy)butoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(4-butan-2-ylphenoxy)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate;(3,3-dimethyl-1-propan-2-yloxybutyl) 2,2-dimethylbutanoate;molecular fluorine;bis(triphenylsulfanium)?
The InChIKey is IDSUNRLEYCKHIV-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H36O2.C21H21O2S.C20H22F4O5S.2C18H15S.C17H32O2.C15H30O3.C14H15F7NO7S3.C10H14O3S.3C10H14O.F2/c1-6-17(2)18-12-14-20(15-13-18)24-21(16-22(3,4)5)23-19-10-8-7-9-11-19;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;1-3-12(2)13-6-8-14(9-7-13)28-10-4-5-11-29-19-15(21)17(23)20(30(25,26)27)18(24)16(19)22;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-16(4,5)15(18)19-17(7-2,8-3)14-12-10-9-11-13-14;1-9-15(7,8)13(16)18-12(17-11(2)3)10-14(4,5)6;1-3-8(2)9-4-6-10(7-5-9)29-31(25,26)12(13(17,18)11(15)16)30(23,24)22-32(27,28)14(19,20)21;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;3*1-3-8(2)9-4-6-10(11)7-5-9;1-2/h12-15,17,19,21H,6-11,16H2,1-5H3;4-15H,1-3H3;6-9,12H,3-5,10-11H2,1-2H3,(H,25,26,27);2*1-15H;14H,6-13H2,1-5H3;11-12H,9-10H2,1-8H3;4-8,11-12H,3H2,1-2H3;4-8H,3H2,1-2H3,(H,11,12,13);3*4-8,11H,3H2,1-2H3;/q;+1;;2*+1;;;-1;;;;;/p-2.
What are the key properties of bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;tris(4-butan-2-ylphenol);4-[4-(4-butan-2-ylphenoxy)butoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(4-butan-2-ylphenoxy)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate;(3,3-dimethyl-1-propan-2-yloxybutyl) 2,2-dimethylbutanoate;molecular fluorine;bis(triphenylsulfanium)?
bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;tris(4-butan-2-ylphenol);4-[4-(4-butan-2-ylphenoxy)butoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(4-butan-2-ylphenoxy)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate;(3,3-dimethyl-1-propan-2-yloxybutyl) 2,2-dimethylbutanoate;molecular fluorine;bis(triphenylsulfanium) has a molecular weight of 3413.44 g/mol, XLogP of 50.87, 59 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methoxyphenyl)-(3-methylphenyl)sulfanium;4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-(1-cyclohexyloxy-3,3-dimethylbutoxy)benzene;tris(4-butan-2-ylphenol);4-[4-(4-butan-2-ylphenoxy)butoxy]-2,3,5,6-tetrafluorobenzenesulfonate;[1-(4-butan-2-ylphenoxy)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate;(3,3-dimethyl-1-propan-2-yloxybutyl) 2,2-dimethylbutanoate;molecular fluorine;bis(triphenylsulfanium) is sourced from PubChem (CID 158669208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).