[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;tris(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);2-(2-methylprop-2-enoyloxy)ethyl-(trifluoromethylsulfonyl)azanide;methyl(trioctyl)azanium;tris(triphenylsulfanium);diacetate

C181H231F12N2O14S6+3 — CID 159562221

IUPAC[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;tris(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);2-(2-methylprop-2-enoyloxy)ethyl-(trifluoromethylsulfonyl)azanide;methyl(trioctyl)azanium;tris(triphenylsulfanium);diacetate
SMILESC=C(C)C(=O)OCC[N-]S(=O)(=O)C(F)(F)F.CC(=O)[O-].CC(=O)[O-].CCC12CCC(CC1=O)C2(C)C.CCC12CCC(CC1=O)C2(C)C.CCC12CCC(CC1=O)C2(C)C.CCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H39O2S.C27H24F9OS.C25H54N.3C18H15S.3C11H18O.C7H9F3NO4S.2C2H4O2/c1-4-5-6-7-8-9-10-17-22-30(32)33-31-25(2)23-29(24-26(31)3)34(27-18-13-11-14-19-27)28-20-15-12-16-21-28;1-18-16-22(38(20-10-5-3-6-11-20)21-12-7-4-8-13-21)17-19(2)23(18)37-15-9-14-24(28,29)25(30,31)26(32,33)27(34,35)36;1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-4-11-6-5-8(7-9(11)12)10(11,2)3;1-5(2)6(12)15-4-3-11-16(13,14)7(8,9)10;2*1-2(3)4/h11-16,18-21,23-24H,4-10,17,22H2,1-3H3;3-8,10-13,16-17H,9,14-15H2,1-2H3;5-25H2,1-4H3;3*1-15H;3*8H,4-7H2,1-3H3;1,3-4H2,2H3;2*1H3,(H,3,4)/q6*+1;;;;-1;;/p-2
InChIKeyAATUFBPRWPYITG-UHFFFAOYSA-L
MW3079.22 g/mol
LogP47.94
Rot. Bonds61

About [3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;tris(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);2-(2-methylprop-2-enoyloxy)ethyl-(trifluoromethylsulfonyl)azanide;methyl(trioctyl)azanium;tris(triphenylsulfanium);diacetate

[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;tris(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);2-(2-methylprop-2-enoyloxy)ethyl-(trifluoromethylsulfonyl)azanide;methyl(trioctyl)azanium;tris(triphenylsulfanium);diacetate (PubChem CID 159562221) has the molecular formula C181H231F12N2O14S6+3 and a molecular weight of 3079.22 g/mol. Its IUPAC name is [3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;tris(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);2-(2-methylprop-2-enoyloxy)ethyl-(trifluoromethylsulfonyl)azanide;methyl(trioctyl)azanium;tris(triphenylsulfanium);diacetate.

Molecular Properties

Compound Name[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;tris(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);2-(2-methylprop-2-enoyloxy)ethyl-(trifluoromethylsulfonyl)azanide;methyl(trioctyl)azanium;tris(triphenylsulfanium);diacetate
PubChem CID159562221
Molecular FormulaC181H231F12N2O14S6+3
Molecular Weight3079.22 g/mol
Exact Mass3076.55
IUPAC Name[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;tris(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);2-(2-methylprop-2-enoyloxy)ethyl-(trifluoromethylsulfonyl)azanide;methyl(trioctyl)azanium;tris(triphenylsulfanium);diacetate
SMILESC=C(C)C(=O)OCC[N-]S(=O)(=O)C(F)(F)F.CC(=O)[O-].CC(=O)[O-].CCC12CCC(CC1=O)C2(C)C.CCC12CCC(CC1=O)C2(C)C.CCC12CCC(CC1=O)C2(C)C.CCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H39O2S.C27H24F9OS.C25H54N.3C18H15S.3C11H18O.C7H9F3NO4S.2C2H4O2/c1-4-5-6-7-8-9-10-17-22-30(32)33-31-25(2)23-29(24-26(31)3)34(27-18-13-11-14-19-27)28-20-15-12-16-21-28;1-18-16-22(38(20-10-5-3-6-11-20)21-12-7-4-8-13-21)17-19(2)23(18)37-15-9-14-24(28,29)25(30,31)26(32,33)27(34,35)36;1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-4-11-6-5-8(7-9(11)12)10(11,2)3;1-5(2)6(12)15-4-3-11-16(13,14)7(8,9)10;2*1-2(3)4/h11-16,18-21,23-24H,4-10,17,22H2,1-3H3;3-8,10-13,16-17H,9,14-15H2,1-2H3;5-25H2,1-4H3;3*1-15H;3*8H,4-7H2,1-3H3;1,3-4H2,2H3;2*1H3,(H,3,4)/q6*+1;;;;-1;;/p-2
InChIKeyAATUFBPRWPYITG-UHFFFAOYSA-L
XLogP47.94
TPSA241.54 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds61
Heavy Atoms215
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003079.22
LogP ≤ 547.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;tris(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);2-(2-methylprop-2-enoyloxy)ethyl-(trifluoromethylsulfonyl)azanide;methyl(trioctyl)azanium;tris(triphenylsulfanium);diacetate with MolForge

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Related Compounds

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[1-[2-[2-(1-adamantyl)ethyl-methylamino]ethoxy]ethyl]phenyl]-diphenylsulfanium;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;[4-[2-(dimethylamino)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;(7,7-dimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium
CID 159713380

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;tris(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);2-(2-methylprop-2-enoyloxy)ethyl-(trifluoromethylsulfonyl)azanide;methyl(trioctyl)azanium;tris(triphenylsulfanium);diacetate?
The IUPAC name of [3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;tris(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);2-(2-methylprop-2-enoyloxy)ethyl-(trifluoromethylsulfonyl)azanide;methyl(trioctyl)azanium;tris(triphenylsulfanium);diacetate (CID 159562221) is [3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;tris(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);2-(2-methylprop-2-enoyloxy)ethyl-(trifluoromethylsulfonyl)azanide;methyl(trioctyl)azanium;tris(triphenylsulfanium);diacetate.
What is the SMILES notation for [3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;tris(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);2-(2-methylprop-2-enoyloxy)ethyl-(trifluoromethylsulfonyl)azanide;methyl(trioctyl)azanium;tris(triphenylsulfanium);diacetate?
The canonical SMILES for [3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;tris(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);2-(2-methylprop-2-enoyloxy)ethyl-(trifluoromethylsulfonyl)azanide;methyl(trioctyl)azanium;tris(triphenylsulfanium);diacetate is C=C(C)C(=O)OCC[N-]S(=O)(=O)C(F)(F)F.CC(=O)[O-].CC(=O)[O-].CCC12CCC(CC1=O)C2(C)C.CCC12CCC(CC1=O)C2(C)C.CCC12CCC(CC1=O)C2(C)C.CCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;tris(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);2-(2-methylprop-2-enoyloxy)ethyl-(trifluoromethylsulfonyl)azanide;methyl(trioctyl)azanium;tris(triphenylsulfanium);diacetate?
The InChIKey is AATUFBPRWPYITG-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H39O2S.C27H24F9OS.C25H54N.3C18H15S.3C11H18O.C7H9F3NO4S.2C2H4O2/c1-4-5-6-7-8-9-10-17-22-30(32)33-31-25(2)23-29(24-26(31)3)34(27-18-13-11-14-19-27)28-20-15-12-16-21-28;1-18-16-22(38(20-10-5-3-6-11-20)21-12-7-4-8-13-21)17-19(2)23(18)37-15-9-14-24(28,29)25(30,31)26(32,33)27(34,35)36;1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-4-11-6-5-8(7-9(11)12)10(11,2)3;1-5(2)6(12)15-4-3-11-16(13,14)7(8,9)10;2*1-2(3)4/h11-16,18-21,23-24H,4-10,17,22H2,1-3H3;3-8,10-13,16-17H,9,14-15H2,1-2H3;5-25H2,1-4H3;3*1-15H;3*8H,4-7H2,1-3H3;1,3-4H2,2H3;2*1H3,(H,3,4)/q6*+1;;;;-1;;/p-2.
What are the key properties of [3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;tris(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);2-(2-methylprop-2-enoyloxy)ethyl-(trifluoromethylsulfonyl)azanide;methyl(trioctyl)azanium;tris(triphenylsulfanium);diacetate?
[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;tris(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);2-(2-methylprop-2-enoyloxy)ethyl-(trifluoromethylsulfonyl)azanide;methyl(trioctyl)azanium;tris(triphenylsulfanium);diacetate has a molecular weight of 3079.22 g/mol, XLogP of 47.94, 61 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;tris(1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one);2-(2-methylprop-2-enoyloxy)ethyl-(trifluoromethylsulfonyl)azanide;methyl(trioctyl)azanium;tris(triphenylsulfanium);diacetate is sourced from PubChem (CID 159562221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).