tris(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(1-(thiolan-1-ium-1-yl)butan-2-one);bis(trifluoromethanesulfonate)

C166H166F102O39S20 — CID 161114166

IUPACtris(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(1-(thiolan-1-ium-1-yl)butan-2-one);bis(trifluoromethanesulfonate)
SMILESCC(C)(C)C(=O)C[S+]1CCCC1.CC(C)(C)C(=O)C[S+]1CCCC1.CC(C)(C)C(=O)C[S+]1CCCC1.CCC(=O)C[S+]1CCCC1.CCC(=O)C[S+]1CCCC1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H17OS.C19H17S.3C12H15OS.3C10H19OS.3C8HF17O3S.2C8H15OS.5C4HF9O3S.2CHF3O3S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;3*1-10(2,3)9(11)8-12-6-4-5-7-12;3*9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;2*1-2-8(9)7-10-5-3-4-6-10;5*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;2*2-1(3,4)8(5,6)7/h2-15H,1H3;2-15H,1H3;3*1-3,6-7H,4-5,8-10H2;3*4-8H2,1-3H3;3*(H,26,27,28);2*2-7H2,1H3;5*(H,14,15,16);2*(H,5,6,7)/q8*+1;;;;2*+1;;;;;;;/p-10
InChIKeyUKCBSCUQUXPSDE-UHFFFAOYSA-D
MW5364.25 g/mol
LogP48.91
Rot. Bonds64

About tris(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(1-(thiolan-1-ium-1-yl)butan-2-one);bis(trifluoromethanesulfonate)

tris(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(1-(thiolan-1-ium-1-yl)butan-2-one);bis(trifluoromethanesulfonate) (PubChem CID 161114166) has the molecular formula C166H166F102O39S20 and a molecular weight of 5364.25 g/mol. Its IUPAC name is tris(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(1-(thiolan-1-ium-1-yl)butan-2-one);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Nametris(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(1-(thiolan-1-ium-1-yl)butan-2-one);bis(trifluoromethanesulfonate)
PubChem CID161114166
Molecular FormulaC166H166F102O39S20
Molecular Weight5364.25 g/mol
Exact Mass5360.38
IUPAC Nametris(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(1-(thiolan-1-ium-1-yl)butan-2-one);bis(trifluoromethanesulfonate)
SMILESCC(C)(C)C(=O)C[S+]1CCCC1.CC(C)(C)C(=O)C[S+]1CCCC1.CC(C)(C)C(=O)C[S+]1CCCC1.CCC(=O)C[S+]1CCCC1.CCC(=O)C[S+]1CCCC1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H17OS.C19H17S.3C12H15OS.3C10H19OS.3C8HF17O3S.2C8H15OS.5C4HF9O3S.2CHF3O3S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;3*1-10(2,3)9(11)8-12-6-4-5-7-12;3*9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;2*1-2-8(9)7-10-5-3-4-6-10;5*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;2*2-1(3,4)8(5,6)7/h2-15H,1H3;2-15H,1H3;3*1-3,6-7H,4-5,8-10H2;3*4-8H2,1-3H3;3*(H,26,27,28);2*2-7H2,1H3;5*(H,14,15,16);2*(H,5,6,7)/q8*+1;;;;2*+1;;;;;;;/p-10
InChIKeyUKCBSCUQUXPSDE-UHFFFAOYSA-D
XLogP48.91
TPSA717.79 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds64
Heavy Atoms327
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005364.25
LogP ≤ 548.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

Analyze tris(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(1-(thiolan-1-ium-1-yl)butan-2-one);bis(trifluoromethanesulfonate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(1-(thiolan-1-ium-1-yl)butan-2-one);bis(trifluoromethanesulfonate)?
The IUPAC name of tris(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(1-(thiolan-1-ium-1-yl)butan-2-one);bis(trifluoromethanesulfonate) (CID 161114166) is tris(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(1-(thiolan-1-ium-1-yl)butan-2-one);bis(trifluoromethanesulfonate).
What is the SMILES notation for tris(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(1-(thiolan-1-ium-1-yl)butan-2-one);bis(trifluoromethanesulfonate)?
The canonical SMILES for tris(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(1-(thiolan-1-ium-1-yl)butan-2-one);bis(trifluoromethanesulfonate) is CC(C)(C)C(=O)C[S+]1CCCC1.CC(C)(C)C(=O)C[S+]1CCCC1.CC(C)(C)C(=O)C[S+]1CCCC1.CCC(=O)C[S+]1CCCC1.CCC(=O)C[S+]1CCCC1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tris(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(1-(thiolan-1-ium-1-yl)butan-2-one);bis(trifluoromethanesulfonate)?
The InChIKey is UKCBSCUQUXPSDE-UHFFFAOYSA-D. The full InChI is InChI=1S/C19H17OS.C19H17S.3C12H15OS.3C10H19OS.3C8HF17O3S.2C8H15OS.5C4HF9O3S.2CHF3O3S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;3*1-10(2,3)9(11)8-12-6-4-5-7-12;3*9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;2*1-2-8(9)7-10-5-3-4-6-10;5*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;2*2-1(3,4)8(5,6)7/h2-15H,1H3;2-15H,1H3;3*1-3,6-7H,4-5,8-10H2;3*4-8H2,1-3H3;3*(H,26,27,28);2*2-7H2,1H3;5*(H,14,15,16);2*(H,5,6,7)/q8*+1;;;;2*+1;;;;;;;/p-10.
What are the key properties of tris(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(1-(thiolan-1-ium-1-yl)butan-2-one);bis(trifluoromethanesulfonate)?
tris(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(1-(thiolan-1-ium-1-yl)butan-2-one);bis(trifluoromethanesulfonate) has a molecular weight of 5364.25 g/mol, XLogP of 48.91, 64 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;pentakis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(1-(thiolan-1-ium-1-yl)butan-2-one);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 161114166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).